2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid

C18H19NO3S — CID 19745940

IUPAC2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid
SMILESCc1ccccc1CC(CS)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H19NO3S/c1-12-6-2-3-7-13(12)10-14(11-23)19-17(20)15-8-4-5-9-16(15)18(21)22/h2-9,14,23H,10-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyJPVYGLGOIORWLK-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.96
Rot. Bonds6

About 2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid

2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid (PubChem CID 19745940) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid
PubChem CID19745940
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid
SMILESCc1ccccc1CC(CS)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H19NO3S/c1-12-6-2-3-7-13(12)10-14(11-23)19-17(20)15-8-4-5-9-16(15)18(21)22/h2-9,14,23H,10-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyJPVYGLGOIORWLK-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate
CID 165466152
2-amino-N-[1-(2-methylphenyl)propan-2-yl]benzamide
CID 60933669
2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]benzoic acid
CID 93366028
N-(1-phenyl-3-sulfanylpropan-2-yl)benzamide
CID 23344907
2-[(2S)-2-(carboxyamino)propyl]benzoic acid
CID 69006409
2-(4-methylpentan-2-ylcarbamoyl)benzoic acid
CID 43529160
2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid
CID 60933200
3-amino-2-methyl-N-[1-(2-methylphenyl)propan-2-yl]benzamide
CID 61104122
(3R)-3-hydroxy-4-(2-methylphenyl)butanoic acid
CID 67621465
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 60940712

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid (CID 19745940) is 2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid is Cc1ccccc1CC(CS)NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid?
The InChIKey is JPVYGLGOIORWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-6-2-3-7-13(12)10-14(11-23)19-17(20)15-8-4-5-9-16(15)18(21)22/h2-9,14,23H,10-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid?
2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid has a molecular weight of 329.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 19745940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).