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

C17H16N2O3S — CID 833963

IUPAC2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2C)cc1
InChIInChI=1S/C17H16N2O3S/c1-10-6-8-12(9-7-10)15(20)19-17(23)18-14-5-3-4-13(11(14)2)16(21)22/h3-9H,1-2H3,(H,21,22)(H2,18,19,20,23)
InChIKeyDBXCGCBJQPDJFT-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.13
Rot. Bonds3

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

2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 833963) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID833963
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2C)cc1
InChIInChI=1S/C17H16N2O3S/c1-10-6-8-12(9-7-10)15(20)19-17(23)18-14-5-3-4-13(11(14)2)16(21)22/h3-9H,1-2H3,(H,21,22)(H2,18,19,20,23)
InChIKeyDBXCGCBJQPDJFT-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

3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507526
3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507405
2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3905545
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
CID 4930645
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 4948233
methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178529
4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid
CID 1328431
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 880639

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid (CID 833963) is 2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid is Cc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2C)cc1.
What is the InChIKey of 2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is DBXCGCBJQPDJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-10-6-8-12(9-7-10)15(20)19-17(23)18-14-5-3-4-13(11(14)2)16(21)22/h3-9H,1-2H3,(H,21,22)(H2,18,19,20,23).
What are the key properties of 2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid?
2-methyl-3-[(4-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 2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 833963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).