2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid

C15H11FN2O3S — CID 802046

IUPAC2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C15H11FN2O3S/c16-10-7-5-9(6-8-10)13(19)18-15(22)17-12-4-2-1-3-11(12)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)
InChIKeyLOOZJVHVDDQWPI-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.65
Rot. Bonds3

About 2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid

2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 802046) has the molecular formula C15H11FN2O3S and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid
PubChem CID802046
Molecular FormulaC15H11FN2O3S
Molecular Weight318.33 g/mol
Exact Mass318.05
IUPAC Name2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C15H11FN2O3S/c16-10-7-5-9(6-8-10)13(19)18-15(22)17-12-4-2-1-3-11(12)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)
InChIKeyLOOZJVHVDDQWPI-UHFFFAOYSA-N
XLogP2.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid (CID 802046) is 2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is LOOZJVHVDDQWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S/c16-10-7-5-9(6-8-10)13(19)18-15(22)17-12-4-2-1-3-11(12)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22).
What are the key properties of 2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid?
2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 318.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 802046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).