3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid

C17H18N2O3S — CID 22905511

IUPAC3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)NC(CS)Cc1ccccc1
InChIInChI=1S/C17H18N2O3S/c20-16(21)13-7-4-8-14(10-13)18-17(22)19-15(11-23)9-12-5-2-1-3-6-12/h1-8,10,15,23H,9,11H2,(H,20,21)(H2,18,19,22)
InChIKeyJOCXTPYJQXKVTO-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.05
Rot. Bonds6

About 3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid

3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid (PubChem CID 22905511) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid
PubChem CID22905511
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)NC(CS)Cc1ccccc1
InChIInChI=1S/C17H18N2O3S/c20-16(21)13-7-4-8-14(10-13)18-17(22)19-15(11-23)9-12-5-2-1-3-6-12/h1-8,10,15,23H,9,11H2,(H,20,21)(H2,18,19,22)
InChIKeyJOCXTPYJQXKVTO-UHFFFAOYSA-N
XLogP3.05
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107
N-(1-phenyl-3-sulfanylpropan-2-yl)benzamide
CID 23344907
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477980
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid
CID 122085886
1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea
CID 65312663
N-(1-phenyl-3-sulfanylpropan-2-yl)pyrrolidine-1-carboxamide
CID 22905459
4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122090873
4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122075451
1-[(2R)-1-phenylbutan-2-yl]-3-(3-sulfamoylphenyl)urea
CID 129396881
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-pyridin-4-ylphenyl)urea
CID 70681396

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid?
The IUPAC name of 3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid (CID 22905511) is 3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)NC(CS)Cc1ccccc1.
What is the InChIKey of 3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid?
The InChIKey is JOCXTPYJQXKVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-16(21)13-7-4-8-14(10-13)18-17(22)19-15(11-23)9-12-5-2-1-3-6-12/h1-8,10,15,23H,9,11H2,(H,20,21)(H2,18,19,22).
What are the key properties of 3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid?
3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid has a molecular weight of 330.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 22905511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).