4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid

C16H15NO3S — CID 114479218

IUPAC4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid
SMILESCc1cc(C(N)=O)ccc1CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H15NO3S/c1-10-8-12(15(17)18)2-3-13(10)9-21-14-6-4-11(5-7-14)16(19)20/h2-8H,9H2,1H3,(H2,17,18)(H,19,20)
InChIKeyWHCRKJCFSUHAOA-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.08
Rot. Bonds5

About 4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid

4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid (PubChem CID 114479218) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid
PubChem CID114479218
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid
SMILESCc1cc(C(N)=O)ccc1CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H15NO3S/c1-10-8-12(15(17)18)2-3-13(10)9-21-14-6-4-11(5-7-14)16(19)20/h2-8H,9H2,1H3,(H2,17,18)(H,19,20)
InChIKeyWHCRKJCFSUHAOA-UHFFFAOYSA-N
XLogP3.08
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide
CID 114483888
2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid
CID 114479212
4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide
CID 114483896
4-[(4-bromophenyl)sulfanylmethyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114484073
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide
CID 136987448
4-[(dimethylamino)methyl]-3-methylbenzamide
CID 130557552
2-[1-[(4-carbamoyl-2-methylphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 114479239
4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid
CID 114485858
4-(anilinomethyl)-3-methylbenzamide
CID 114479545
4-[(2,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 54948936
3-methyl-4-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 63513168
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid (CID 114479218) is 4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid is Cc1cc(C(N)=O)ccc1CSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid?
The InChIKey is WHCRKJCFSUHAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10-8-12(15(17)18)2-3-13(10)9-21-14-6-4-11(5-7-14)16(19)20/h2-8H,9H2,1H3,(H2,17,18)(H,19,20).
What are the key properties of 4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid?
4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 114479218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).