Database / API & reference standards
API & reference standardsNicotinaldehyde Thiosemicarbazone
Nicotinaldehyde Thiosemicarbazone is listed in the API and reference-standard collection under CAS 555-90-8. Its represented structure has formula C7H8N4S and a calculated molecular weight of 180.24 g/mol.
2D chemical structure
Chemical identity
- Catalog name
- Nicotinaldehyde Thiosemicarbazone
- Common name
- Nicotinaldehyde Thiosemicarbazone
- Chemical name
- [(E)-pyridin-3-ylmethylideneamino]thiourea
- CAS
- 555-90-8
- SMILES
- NC(=S)N/N=C/c1cccnc1
- InChI
- InChI=1S/C7H8N4S/c8-7(12)11-10-5-6-2-1-3-9-4-6/h1-5H,(H3,8,11,12)/b10-5+
- InChIKey
- ABWLRVJYVVQTGQ-BJMVGYQFSA-N
- Associated API
- Nicotinaldehyde Thiosemicarbazone
Record ID: A81b5e376296e
Computed properties
C7H8N4S Molecular formula
180.236 g/molMolecular weight
180.047 DaMonoisotopic exact mass
63.3 ŲTopological polar surface area
0.2487 Calculated LogP (Wildman–Crippen)
51.7521 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
2 countHydrogen-bond donors
Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.
Molecular descriptor profile
Structural feature counts
Element composition
Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.
Radar values and percentile reference
| Descriptor | Value | Percentile |
|---|---|---|
| Molecular weight | 180.236 | 12.64 |
| Calculated LogP (Wildman–Crippen) | 0.2487 | 16.16 |
| Topological polar surface area | 63.3 | 43.39 |
| Hydrogen-bond acceptors | 3 | 33.13 |
| Hydrogen-bond donors | 2 | 64.87 |
| Rotatable bonds (strict) | 2 | 24.16 |
Complete molecular descriptors
| Property | Calculated value | Unit / type |
|---|---|---|
| Molecular formula | C7H8N4S | dimensionless |
| Molecular weight | 180.236 | g/mol |
| Monoisotopic exact mass | 180.047 | Da |
| Topological polar surface area | 63.3 | Ų |
| Calculated LogP (Wildman–Crippen) | 0.2487 | dimensionless |
| Molar refractivity (Wildman–Crippen) | 51.7521 | cm³/mol |
| Hydrogen-bond acceptors | 3 | count |
| Hydrogen-bond donors | 2 | count |
| Rotatable bonds (strict) | 2 | count |
| Heavy atoms | 12 | count |
| Heteroatoms | 5 | count |
| Rings | 1 | count |
| Aromatic rings | 1 | count |
| Aliphatic rings | 0 | count |
| Saturated rings | 0 | count |
| Aromatic heterocycles | 1 | count |
| Aliphatic heterocycles | 0 | count |
| Saturated heterocycles | 0 | count |
| Aromatic carbocycles | 0 | count |
| Aliphatic carbocycles | 0 | count |
| Fraction of sp³ carbon atoms | 0 | fraction |
| Formal charge | 0 | e |
| Disconnected components | 1 | count |
| Isotopically specified atoms | 0 | count |
| Potential atom stereocenters | 0 | count |
| Unspecified atom stereocenters | 0 | count |
| Spiro atoms | 0 | count |
| Bridgehead atoms | 0 | count |
| Labute approximate surface area | 75.4949 | Ų |
| Valence electrons | 62 | count |
| Radical electrons | 0 | count |
| Bertz complexity | 282.7177 | index |
| Balaban J | 2.5227 | index |
Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.
Toxicological services and resources for Nicotinaldehyde Thiosemicarbazone
PDE, HBEL and impurity assessment for Nicotinaldehyde Thiosemicarbazone
For a substance-specific assessment, request a PDE report for Nicotinaldehyde Thiosemicarbazone or explore HBEL derivation for Nicotinaldehyde Thiosemicarbazone. These services address exposure limits using toxicological evidence and the intended use of the substance.
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Related Altox services and technical resources
- PDE calculation
- PDE report
- PDE assessment
- PDE derivation
- Permitted daily exposure
- HBEL value
- ADE value
- Prediction of degradation products and degradation pathways
- Ames prediction and ICH M7 assessment
- Genotoxic impurity assessment
- Mutagenic impurity assessment
- QSAR mutagenicity
- Non-mutagenic impurities assessment
- Qualification of impurities and degradation products
- Read-across
Other catalogue designations with the same represented structure
These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.
Identity sources and calculation method
Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.
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