Pharmaceutical impurity

Apatamide impurity 8

Apatamide impurity 8 is listed in the pharmaceutical impurity collection under CAS 1415552-04-3. Its represented structure has formula C9H6F3N3S and a calculated molecular weight of 245.23 g/mol.

2D chemical structure

Chemical identity

Catalog name: Apatamide impurity 8
Common name: Apatamide impurity 8
Chemical name: [4-cyano-3-(trifluoromethyl)phenyl]thiourea
CAS: 1415552-04-3
SMILES: N#Cc1ccc(NC(N)=S)cc1C(F)(F)F
InChI: InChI=1S/C9H6F3N3S/c10-9(11,12)7-3-6(15-8(14)16)2-1-5(7)4-13/h1-3H,(H3,14,15,16)
InChIKey: VKBSKGPCZYDIHH-UHFFFAOYSA-N
Associated API: Apatamide

Record ID: A5e0dfd3c914d

Computed properties

C9H6F3N3S Molecular formula

245.229 g/molMolecular weight

245.0235 DaMonoisotopic exact mass

61.84 Å²Topological polar surface area

2.2326 Calculated LogP (Wildman–Crippen)

56.5671 cm³/molMolar refractivity (Wildman–Crippen)

2 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

Descriptor radar

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	245.229	28.92
Calculated LogP (Wildman–Crippen)	2.2326	46.95
Topological polar surface area	61.84	42.54
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	1	12.12

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C9H6F3N3S	dimensionless
Molecular weight	245.229	g/mol
Monoisotopic exact mass	245.0235	Da
Topological polar surface area	61.84	Å²
Calculated LogP (Wildman–Crippen)	2.2326	dimensionless
Molar refractivity (Wildman–Crippen)	56.5671	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	1	count
Heavy atoms	16	count
Heteroatoms	7	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.1111	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	94.6639	Å²
Valence electrons	84	count
Radical electrons	0	count
Bertz complexity	462.0475	index
Balaban J	3.2312	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 Apatamide impurity 8

Qualification and safety assessment of Apatamide impurity 8

Explore toxicological qualification of Apatamide impurity 8 and ICH M7 mutagenic impurity assessment of Apatamide impurity 8 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Apatamide impurity 8 and acceptable intake and limit justification for Apatamide impurity 8. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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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