5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid

C15H10I2N2O3S — CID 5179927

IUPAC5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccc(I)cc1
InChIInChI=1S/C15H10I2N2O3S/c16-9-3-1-8(2-4-9)13(20)19-15(23)18-12-6-5-10(17)7-11(12)14(21)22/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKeyBFBUSKZVYKRFOK-UHFFFAOYSA-N
MW552.13 g/mol
LogP3.72
Rot. Bonds3

About 5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid

5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 5179927) has the molecular formula C15H10I2N2O3S and a molecular weight of 552.13 g/mol. Its IUPAC name is 5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
PubChem CID5179927
Molecular FormulaC15H10I2N2O3S
Molecular Weight552.13 g/mol
Exact Mass551.85
IUPAC Name5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccc(I)cc1
InChIInChI=1S/C15H10I2N2O3S/c16-9-3-1-8(2-4-9)13(20)19-15(23)18-12-6-5-10(17)7-11(12)14(21)22/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKeyBFBUSKZVYKRFOK-UHFFFAOYSA-N
XLogP3.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.13
LogP ≤ 53.72
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

5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 5172277
5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 5172275
2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5179920
2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5180175
3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507526
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5172284
2-[(2,5-diiodobenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3251562
3,5-dibromo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3269707
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
CID 17115477
4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 1334183
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid (CID 5179927) is 5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccc(I)cc1.
What is the InChIKey of 5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is BFBUSKZVYKRFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10I2N2O3S/c16-9-3-1-8(2-4-9)13(20)19-15(23)18-12-6-5-10(17)7-11(12)14(21)22/h1-7H,(H,21,22)(H2,18,19,20,23).
What are the key properties of 5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid?
5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 552.13 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 5179927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).