2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid

C16H14FN3O3S — CID 13337532

IUPAC2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid
SMILESCN(NC(=O)c1ccccc1C(=O)O)C(=S)Nc1cccc(F)c1
InChIInChI=1S/C16H14FN3O3S/c1-20(16(24)18-11-6-4-5-10(17)9-11)19-14(21)12-7-2-3-8-13(12)15(22)23/h2-9H,1H3,(H,18,24)(H,19,21)(H,22,23)
InChIKeyXERCTNZJOCKXMO-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.50
Rot. Bonds3

About 2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid

2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid (PubChem CID 13337532) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid
PubChem CID13337532
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid
SMILESCN(NC(=O)c1ccccc1C(=O)O)C(=S)Nc1cccc(F)c1
InChIInChI=1S/C16H14FN3O3S/c1-20(16(24)18-11-6-4-5-10(17)9-11)19-14(21)12-7-2-3-8-13(12)15(22)23/h2-9H,1H3,(H,18,24)(H,19,21)(H,22,23)
InChIKeyXERCTNZJOCKXMO-UHFFFAOYSA-N
XLogP2.50
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid (CID 13337532) is 2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid is CN(NC(=O)c1ccccc1C(=O)O)C(=S)Nc1cccc(F)c1.
What is the InChIKey of 2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid?
The InChIKey is XERCTNZJOCKXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-20(16(24)18-11-6-4-5-10(17)9-11)19-14(21)12-7-2-3-8-13(12)15(22)23/h2-9H,1H3,(H,18,24)(H,19,21)(H,22,23).
What are the key properties of 2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid?
2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid has a molecular weight of 347.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluorophenyl)carbamothioyl-methylamino]carbamoyl]benzoic acid is sourced from PubChem (CID 13337532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).