2-[(4-fluorobenzoyl)carbamothioylamino]benzoate

C15H10FN2O3S- — CID 7381171

IUPAC2-[(4-fluorobenzoyl)carbamothioylamino]benzoate
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)/p-1
InChIKeyLOOZJVHVDDQWPI-UHFFFAOYSA-M
MW317.32 g/mol
LogP1.32
Rot. Bonds3

About 2-[(4-fluorobenzoyl)carbamothioylamino]benzoate

2-[(4-fluorobenzoyl)carbamothioylamino]benzoate (PubChem CID 7381171) has the molecular formula C15H10FN2O3S- and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-[(4-fluorobenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name2-[(4-fluorobenzoyl)carbamothioylamino]benzoate
PubChem CID7381171
Molecular FormulaC15H10FN2O3S-
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name2-[(4-fluorobenzoyl)carbamothioylamino]benzoate
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)/p-1
InChIKeyLOOZJVHVDDQWPI-UHFFFAOYSA-M
XLogP1.32
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorobenzoyl)carbamothioylamino]benzamide
CID 2245625
2-[(4-fluorobenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17150463
2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
CID 2294416
4-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 881642
2-[(2-methoxybenzoyl)carbamothioylamino]benzoate
CID 6945297
4-fluoro-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4933228
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
2-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 6945257
N-[(2-benzylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2344017
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178571
N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17354104

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorobenzoyl)carbamothioylamino]benzoate?
The IUPAC name of 2-[(4-fluorobenzoyl)carbamothioylamino]benzoate (CID 7381171) is 2-[(4-fluorobenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for 2-[(4-fluorobenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for 2-[(4-fluorobenzoyl)carbamothioylamino]benzoate is O=C(NC(=S)Nc1ccccc1C(=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorobenzoyl)carbamothioylamino]benzoate?
The InChIKey is LOOZJVHVDDQWPI-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[(4-fluorobenzoyl)carbamothioylamino]benzoate?
2-[(4-fluorobenzoyl)carbamothioylamino]benzoate has a molecular weight of 317.32 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorobenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 7381171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).