1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea

C23H24N4O3S3 — CID 139248532

IUPAC1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea
SMILESCSc1ccc(NC(=S)NNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H24N4O3S3/c1-32-19-14-12-18(13-15-19)24-23(31)26-25-22(28)21(16-17-8-4-2-5-9-17)27-33(29,30)20-10-6-3-7-11-20/h2-15,21,27H,16H2,1H3,(H,25,28)(H2,24,26,31)/t21-/m1/s1
InChIKeyPAWABKKXCOYCLG-OAQYLSRUSA-N
MW500.67 g/mol
LogP3.32
Rot. Bonds8

About 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea

1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea (PubChem CID 139248532) has the molecular formula C23H24N4O3S3 and a molecular weight of 500.67 g/mol. Its IUPAC name is 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea
PubChem CID139248532
Molecular FormulaC23H24N4O3S3
Molecular Weight500.67 g/mol
Exact Mass500.10
IUPAC Name1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea
SMILESCSc1ccc(NC(=S)NNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H24N4O3S3/c1-32-19-14-12-18(13-15-19)24-23(31)26-25-22(28)21(16-17-8-4-2-5-9-17)27-33(29,30)20-10-6-3-7-11-20/h2-15,21,27H,16H2,1H3,(H,25,28)(H2,24,26,31)/t21-/m1/s1
InChIKeyPAWABKKXCOYCLG-OAQYLSRUSA-N
XLogP3.32
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea (CID 139248532) is 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea is CSc1ccc(NC(=S)NNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea?
The InChIKey is PAWABKKXCOYCLG-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N4O3S3/c1-32-19-14-12-18(13-15-19)24-23(31)26-25-22(28)21(16-17-8-4-2-5-9-17)27-33(29,30)20-10-6-3-7-11-20/h2-15,21,27H,16H2,1H3,(H,25,28)(H2,24,26,31)/t21-/m1/s1.
What are the key properties of 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea?
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea has a molecular weight of 500.67 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 139248532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).