3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid

C15H12FN3O2S — CID 5063629

IUPAC3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NN=Cc2ccccc2F)c1
InChIInChI=1S/C15H12FN3O2S/c16-13-7-2-1-4-11(13)9-17-19-15(22)18-12-6-3-5-10(8-12)14(20)21/h1-9H,(H,20,21)(H2,18,19,22)
InChIKeyHJXSEHIQHIKRES-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.84
Rot. Bonds4

About 3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid

3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid (PubChem CID 5063629) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
PubChem CID5063629
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NN=Cc2ccccc2F)c1
InChIInChI=1S/C15H12FN3O2S/c16-13-7-2-1-4-11(13)9-17-19-15(22)18-12-6-3-5-10(8-12)14(20)21/h1-9H,(H,20,21)(H2,18,19,22)
InChIKeyHJXSEHIQHIKRES-UHFFFAOYSA-N
XLogP2.84
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 136851899
2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate
CID 135678789
3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid
CID 3250779
1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4980287
N-[(2-fluorophenyl)methylideneamino]-3-[(4-methylbenzoyl)amino]benzamide
CID 24789427
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 46496124
3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate
CID 5002837
4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 136601679
N-(3,4-dimethylphenyl)-N'-[(2-fluorophenyl)methylideneamino]oxamide
CID 3669810
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-phenylthiourea
CID 6240099
3-[2-[(2-methylphenyl)methylidene]hydrazinyl]benzoic acid
CID 78596974

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid (CID 5063629) is 3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid is O=C(O)c1cccc(NC(=S)NN=Cc2ccccc2F)c1.
What is the InChIKey of 3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is HJXSEHIQHIKRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c16-13-7-2-1-4-11(13)9-17-19-15(22)18-12-6-3-5-10(8-12)14(20)21/h1-9H,(H,20,21)(H2,18,19,22).
What are the key properties of 3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid?
3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 317.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 5063629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).