3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid

C17H18N2O2S2 — CID 133203574

IUPAC3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid
SMILESCSc1ccc(C(CC(=O)O)NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C17H18N2O2S2/c1-23-14-9-7-12(8-10-14)15(11-16(20)21)19-17(22)18-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyPEIBBDMGIHGAHC-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.91
Rot. Bonds6

About 3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid

3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid (PubChem CID 133203574) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid
PubChem CID133203574
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Name3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid
SMILESCSc1ccc(C(CC(=O)O)NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C17H18N2O2S2/c1-23-14-9-7-12(8-10-14)15(11-16(20)21)19-17(22)18-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyPEIBBDMGIHGAHC-UHFFFAOYSA-N
XLogP3.91
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid 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 3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid?
The IUPAC name of 3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid (CID 133203574) is 3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid is CSc1ccc(C(CC(=O)O)NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid?
The InChIKey is PEIBBDMGIHGAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-23-14-9-7-12(8-10-14)15(11-16(20)21)19-17(22)18-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid?
3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid has a molecular weight of 346.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid is sourced from PubChem (CID 133203574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).