2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid

C15H10FIN2O3S — CID 5179920

IUPAC2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C15H10FIN2O3S/c16-9-3-1-2-8(6-9)13(20)19-15(23)18-12-5-4-10(17)7-11(12)14(21)22/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKeyPELUERHUXNLBPE-UHFFFAOYSA-N
MW444.23 g/mol
LogP3.26
Rot. Bonds3

About 2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid

2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid (PubChem CID 5179920) has the molecular formula C15H10FIN2O3S and a molecular weight of 444.23 g/mol. Its IUPAC name is 2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
PubChem CID5179920
Molecular FormulaC15H10FIN2O3S
Molecular Weight444.23 g/mol
Exact Mass443.94
IUPAC Name2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
SMILESO=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C15H10FIN2O3S/c16-9-3-1-2-8(6-9)13(20)19-15(23)18-12-5-4-10(17)7-11(12)14(21)22/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKeyPELUERHUXNLBPE-UHFFFAOYSA-N
XLogP3.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.23
LogP ≤ 53.26
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
5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 5172277
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5172284
5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 5172275
2-[(2-bromo-3,5-diiodobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5180175
3-fluoro-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 881399
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4513781
3-fluoro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87472404
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099498
3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17099495
2-[(2-fluoro-3-methylbenzoyl)amino]-5-iodobenzoic acid
CID 81480850

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid?
The IUPAC name of 2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid (CID 5179920) is 2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid is O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid?
The InChIKey is PELUERHUXNLBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FIN2O3S/c16-9-3-1-2-8(6-9)13(20)19-15(23)18-12-5-4-10(17)7-11(12)14(21)22/h1-7H,(H,21,22)(H2,18,19,20,23).
What are the key properties of 2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid?
2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid has a molecular weight of 444.23 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid is sourced from PubChem (CID 5179920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).