3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid

C16H13IN2O3S — CID 4507526

IUPAC3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid
SMILESCc1c(NC(=S)NC(=O)c2ccc(I)cc2)cccc1C(=O)O
InChIInChI=1S/C16H13IN2O3S/c1-9-12(15(21)22)3-2-4-13(9)18-16(23)19-14(20)10-5-7-11(17)8-6-10/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)
InChIKeyXTZPNOPMKQYNRG-UHFFFAOYSA-N
MW440.26 g/mol
LogP3.42
Rot. Bonds3

About 3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid

3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid (PubChem CID 4507526) has the molecular formula C16H13IN2O3S and a molecular weight of 440.26 g/mol. Its IUPAC name is 3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid
PubChem CID4507526
Molecular FormulaC16H13IN2O3S
Molecular Weight440.26 g/mol
Exact Mass439.97
IUPAC Name3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid
SMILESCc1c(NC(=S)NC(=O)c2ccc(I)cc2)cccc1C(=O)O
InChIInChI=1S/C16H13IN2O3S/c1-9-12(15(21)22)3-2-4-13(9)18-16(23)19-14(20)10-5-7-11(17)8-6-10/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)
InChIKeyXTZPNOPMKQYNRG-UHFFFAOYSA-N
XLogP3.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 53.42
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'}

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Related Compounds

2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963
3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507405
2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3905545
5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 5179927
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 5172277
methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178529
5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 5172275
3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid
CID 1328431
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439
2-methyl-3-[(4-nitrobenzoyl)amino]benzoic acid
CID 28671223
4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502371

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid (CID 4507526) is 3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid is Cc1c(NC(=S)NC(=O)c2ccc(I)cc2)cccc1C(=O)O.
What is the InChIKey of 3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid?
The InChIKey is XTZPNOPMKQYNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O3S/c1-9-12(15(21)22)3-2-4-13(9)18-16(23)19-14(20)10-5-7-11(17)8-6-10/h2-8H,1H3,(H,21,22)(H2,18,19,20,23).
What are the key properties of 3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid?
3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid has a molecular weight of 440.26 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid is sourced from PubChem (CID 4507526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).