3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid

C17H16N2O3S — CID 28686854

IUPAC3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1ccccc1C
InChIInChI=1S/C17H16N2O3S/c1-10-5-3-4-6-13(10)15(20)19-17(23)18-14-8-7-12(16(21)22)9-11(14)2/h3-9H,1-2H3,(H,21,22)(H2,18,19,20,23)
InChIKeyPVHCSOLFXCECGH-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.13
Rot. Bonds3

About 3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid

3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 28686854) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID28686854
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1ccccc1C
InChIInChI=1S/C17H16N2O3S/c1-10-5-3-4-6-13(10)15(20)19-17(23)18-14-8-7-12(16(21)22)9-11(14)2/h3-9H,1-2H3,(H,21,22)(H2,18,19,20,23)
InChIKeyPVHCSOLFXCECGH-UHFFFAOYSA-N
XLogP3.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid
CID 91673644
4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687751
2,4-dimethyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 961010
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688499
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylbenzamide
CID 885104
4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
CID 28687679
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 4941786
N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 4944581
N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 888847
2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide
CID 802099

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid (CID 28686854) is 3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid is Cc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1ccccc1C.
What is the InChIKey of 3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is PVHCSOLFXCECGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-10-5-3-4-6-13(10)15(20)19-17(23)18-14-8-7-12(16(21)22)9-11(14)2/h3-9H,1-2H3,(H,21,22)(H2,18,19,20,23).
What are the key properties of 3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid?
3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 328.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 28686854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).