3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid

C16H11BrI2N2O3S — CID 3280417

IUPAC3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cc(I)cc(I)c1Br
InChIInChI=1S/C16H11BrI2N2O3S/c1-7-2-3-8(15(23)24)4-12(7)20-16(25)21-14(22)10-5-9(18)6-11(19)13(10)17/h2-6H,1H3,(H,23,24)(H2,20,21,22,25)
InChIKeyKADZPPYFVAQJNK-UHFFFAOYSA-N
MW645.05 g/mol
LogP4.79
Rot. Bonds3

About 3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid

3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid (PubChem CID 3280417) has the molecular formula C16H11BrI2N2O3S and a molecular weight of 645.05 g/mol. Its IUPAC name is 3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid
PubChem CID3280417
Molecular FormulaC16H11BrI2N2O3S
Molecular Weight645.05 g/mol
Exact Mass643.78
IUPAC Name3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cc(I)cc(I)c1Br
InChIInChI=1S/C16H11BrI2N2O3S/c1-7-2-3-8(15(23)24)4-12(7)20-16(25)21-14(22)10-5-9(18)6-11(19)13(10)17/h2-6H,1H3,(H,23,24)(H2,20,21,22,25)
InChIKeyKADZPPYFVAQJNK-UHFFFAOYSA-N
XLogP4.79
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.05
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5180175
2-[(3,4-dimethylbenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5195945
4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 2294511
2-bromo-N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-diiodobenzamide
CID 124587303
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 1327269
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28686854
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid
CID 2211503
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687751

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid (CID 3280417) is 3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cc(I)cc(I)c1Br.
What is the InChIKey of 3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid?
The InChIKey is KADZPPYFVAQJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrI2N2O3S/c1-7-2-3-8(15(23)24)4-12(7)20-16(25)21-14(22)10-5-9(18)6-11(19)13(10)17/h2-6H,1H3,(H,23,24)(H2,20,21,22,25).
What are the key properties of 3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid?
3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid has a molecular weight of 645.05 g/mol, XLogP of 4.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-4-methylbenzoic acid is sourced from PubChem (CID 3280417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).