4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid

C18H18N2O3S — CID 28687353

IUPAC4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)O)cc2C)cc1C
InChIInChI=1S/C18H18N2O3S/c1-10-4-5-13(8-11(10)2)16(21)20-18(24)19-15-7-6-14(17(22)23)9-12(15)3/h4-9H,1-3H3,(H,22,23)(H2,19,20,21,24)
InChIKeyGPVBPZDOPSHGDT-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.44
Rot. Bonds3

About 4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid

4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid (PubChem CID 28687353) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
PubChem CID28687353
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)O)cc2C)cc1C
InChIInChI=1S/C18H18N2O3S/c1-10-4-5-13(8-11(10)2)16(21)20-18(24)19-15-7-6-14(17(22)23)9-12(15)3/h4-9H,1-3H3,(H,22,23)(H2,19,20,21,24)
InChIKeyGPVBPZDOPSHGDT-UHFFFAOYSA-N
XLogP3.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.44
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-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688499
4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
CID 28687679
3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28686854
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687751
N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1346607
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1048178
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1335803
N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 888847
4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 2294511

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid (CID 28687353) is 4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid is Cc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)O)cc2C)cc1C.
What is the InChIKey of 4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid?
The InChIKey is GPVBPZDOPSHGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-10-4-5-13(8-11(10)2)16(21)20-18(24)19-15-7-6-14(17(22)23)9-12(15)3/h4-9H,1-3H3,(H,22,23)(H2,19,20,21,24).
What are the key properties of 4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid?
4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid has a molecular weight of 342.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid is sourced from PubChem (CID 28687353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).