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

C21H15IN2O3S — CID 5172277

IUPAC5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H15IN2O3S/c22-16-10-11-18(17(12-16)20(26)27)23-21(28)24-19(25)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,26,27)(H2,23,24,25,28)
InChIKeyZRSYOUKQFJYEKJ-UHFFFAOYSA-N
MW502.33 g/mol
LogP4.78
Rot. Bonds4

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

5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 5172277) has the molecular formula C21H15IN2O3S and a molecular weight of 502.33 g/mol. Its IUPAC name is 5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID5172277
Molecular FormulaC21H15IN2O3S
Molecular Weight502.33 g/mol
Exact Mass501.98
IUPAC Name5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H15IN2O3S/c22-16-10-11-18(17(12-16)20(26)27)23-21(28)24-19(25)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,26,27)(H2,23,24,25,28)
InChIKeyZRSYOUKQFJYEKJ-UHFFFAOYSA-N
XLogP4.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.33
LogP ≤ 54.78
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-iodobenzoyl)carbamothioylamino]benzoic acid
CID 5179927
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
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
N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 4949530
2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4945518
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413
N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-4-phenylbenzamide
CID 1344932

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid (CID 5172277) is 5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is ZRSYOUKQFJYEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN2O3S/c22-16-10-11-18(17(12-16)20(26)27)23-21(28)24-19(25)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,26,27)(H2,23,24,25,28).
What are the key properties of 5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 502.33 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 5172277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).