API & reference standards

Monastrol

Monastrol is listed in the API and reference-standard collection under CAS 329689-23-8. Its represented structure has formula C14H16N2O3S and a calculated molecular weight of 292.36 g/mol.

2D chemical structure

Chemical identity

Catalog name: Monastrol
Common name: Monastrol
Chemical name: ethyl 4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CAS: 329689-23-8
SMILES: CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
InChI: InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)
InChIKey: LOBCDGHHHHGHFA-UHFFFAOYSA-N

Record ID: Acf352c374ae7

Computed properties

C14H16N2O3S Molecular formula

292.36 g/molMolecular weight

292.0882 DaMonoisotopic exact mass

70.59 Å²Topological polar surface area

1.7481 Calculated LogP (Wildman–Crippen)

79.0502 cm³/molMolar refractivity (Wildman–Crippen)

4 countHydrogen-bond acceptors

3 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 potential atom stereocenters have unspecified configuration.

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	292.36	41.93
Calculated LogP (Wildman–Crippen)	1.7481	37.72
Topological polar surface area	70.59	50.38
Hydrogen-bond acceptors	4	50.68
Hydrogen-bond donors	3	81.39
Rotatable bonds (strict)	3	37.08

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C14H16N2O3S	dimensionless
Molecular weight	292.36	g/mol
Monoisotopic exact mass	292.0882	Da
Topological polar surface area	70.59	Å²
Calculated LogP (Wildman–Crippen)	1.7481	dimensionless
Molar refractivity (Wildman–Crippen)	79.0502	cm³/mol
Hydrogen-bond acceptors	4	count
Hydrogen-bond donors	3	count
Rotatable bonds (strict)	3	count
Heavy atoms	20	count
Heteroatoms	6	count
Rings	2	count
Aromatic rings	1	count
Aliphatic rings	1	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	1	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.2857	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	1	count
Unspecified atom stereocenters	1	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	122.1833	Å²
Valence electrons	106	count
Radical electrons	0	count
Bertz complexity	583.5367	index
Balaban J	2.4446	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 Monastrol

PDE, HBEL and impurity assessment for Monastrol

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

For pharmaceutical development, explore prediction of degradation products of Monastrol and qualification of impurities related to Monastrol.

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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