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

C19H20N2O3S — CID 2294511

IUPAC4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C19H20N2O3S/c1-11(2)13-6-8-14(9-7-13)17(22)21-19(25)20-16-10-15(18(23)24)5-4-12(16)3/h4-11H,1-3H3,(H,23,24)(H2,20,21,22,25)
InChIKeyMKJIMEYCQDJTJO-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.94
Rot. Bonds4

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

4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 2294511) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID2294511
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C19H20N2O3S/c1-11(2)13-6-8-14(9-7-13)17(22)21-19(25)20-16-10-15(18(23)24)5-4-12(16)3/h4-11H,1-3H3,(H,23,24)(H2,20,21,22,25)
InChIKeyMKJIMEYCQDJTJO-UHFFFAOYSA-N
XLogP3.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.94
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-ethoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 1327269
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 5172275
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980514
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17104455
3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17115248
3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 918770
N-[(4-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid (CID 2294511) is 4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is MKJIMEYCQDJTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-11(2)13-6-8-14(9-7-13)17(22)21-19(25)20-16-10-15(18(23)24)5-4-12(16)3/h4-11H,1-3H3,(H,23,24)(H2,20,21,22,25).
What are the key properties of 4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid?
4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 356.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 2294511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).