2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid

C17H14I2N2O3S — CID 5195945

IUPAC2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
SMILESCc1ccc(C(=O)NC(=S)Nc2c(I)cc(I)cc2C(=O)O)cc1C
InChIInChI=1S/C17H14I2N2O3S/c1-8-3-4-10(5-9(8)2)15(22)21-17(25)20-14-12(16(23)24)6-11(18)7-13(14)19/h3-7H,1-2H3,(H,23,24)(H2,20,21,22,25)
InChIKeyHCMFZOKYZDNESD-UHFFFAOYSA-N
MW580.19 g/mol
LogP4.34
Rot. Bonds3

About 2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid

2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid (PubChem CID 5195945) has the molecular formula C17H14I2N2O3S and a molecular weight of 580.19 g/mol. Its IUPAC name is 2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
PubChem CID5195945
Molecular FormulaC17H14I2N2O3S
Molecular Weight580.19 g/mol
Exact Mass579.88
IUPAC Name2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
SMILESCc1ccc(C(=O)NC(=S)Nc2c(I)cc(I)cc2C(=O)O)cc1C
InChIInChI=1S/C17H14I2N2O3S/c1-8-3-4-10(5-9(8)2)15(22)21-17(25)20-14-12(16(23)24)6-11(18)7-13(14)19/h3-7H,1-2H3,(H,23,24)(H2,20,21,22,25)
InChIKeyHCMFZOKYZDNESD-UHFFFAOYSA-N
XLogP4.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.19
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251562
2-[(4-ethoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5198901
3,5-diiodo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3249226
2-[(4-hexoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251566
4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
3,5-diiodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
CID 5198907
3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 3280417
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3249221
3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3269707
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1048178
2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5199092
5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 5179927

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
The IUPAC name of 2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid (CID 5195945) is 2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid.
What is the SMILES notation for 2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
The canonical SMILES for 2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid is Cc1ccc(C(=O)NC(=S)Nc2c(I)cc(I)cc2C(=O)O)cc1C.
What is the InChIKey of 2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
The InChIKey is HCMFZOKYZDNESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14I2N2O3S/c1-8-3-4-10(5-9(8)2)15(22)21-17(25)20-14-12(16(23)24)6-11(18)7-13(14)19/h3-7H,1-2H3,(H,23,24)(H2,20,21,22,25).
What are the key properties of 2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid?
2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid has a molecular weight of 580.19 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid is sourced from PubChem (CID 5195945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).