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API & reference standards

Propylthiouracil-d5

Propylthiouracil-d5 is listed in the API and reference-standard collection under CAS 1189423-94-6. Its represented structure has formula C7H10N2OS and a calculated molecular weight of 175.27 g/mol.

2D chemical structure

2 H 2 H 2 H 2 H 2 H O N H S H N

Chemical identity

Catalog name
Propylthiouracil-d5
Common name
Propylthiouracil-d5
Chemical name
6-(2,2,3,3,3-pentadeuteriopropyl)-2-sulfanylidene-1H-pyrimidin-4-one
CAS
1189423-94-6
SMILES
[2H]C([2H])([2H])C([2H])([2H])Cc1cc(=O)[nH]c(=S)[nH]1
InChI
InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)/i1D3,2D2
InChIKey
KNAHARQHSZJURB-ZBJDZAJPSA-N
Associated API
Propylthiouracil

Record ID: A394f488bce42

Computed properties

C7H10N2OS Molecular formula
175.2675 g/molMolecular weight
175.0828 DaMonoisotopic exact mass
48.65 ŲTopological polar surface area
1.385 Calculated LogP (Wildman–Crippen)
46.2424 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. The structure contains 5 isotopically specified atoms.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 3 6 9 Number of atoms

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
DescriptorValuePercentile
Molecular weight175.267511.37
Calculated LogP (Wildman–Crippen)1.38531.57
Topological polar surface area48.6530.02
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC7H10N2OSdimensionless
Molecular weight175.2675g/mol
Monoisotopic exact mass175.0828Da
Topological polar surface area48.65Ų
Calculated LogP (Wildman–Crippen)1.385dimensionless
Molar refractivity (Wildman–Crippen)46.2424cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms11count
Heteroatoms4count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4286fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms5count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area76.5107Ų
Valence electrons60count
Radical electrons0count
Bertz complexity460.281index
Balaban J3.0579index

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 Propylthiouracil-d5

PDE, HBEL and impurity assessment for Propylthiouracil-d5

For a substance-specific assessment, request a PDE report for Propylthiouracil-d5 or explore HBEL derivation for Propylthiouracil-d5. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Propylthiouracil-d5 and qualification of impurities related to Propylthiouracil-d5.

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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