5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide

C14H12ClFN2S — CID 62494181

IUPAC5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1NCc1ccccc1F
InChIInChI=1S/C14H12ClFN2S/c15-10-5-6-13(11(7-10)14(17)19)18-8-9-3-1-2-4-12(9)16/h1-7,18H,8H2,(H2,17,19)
InChIKeyWFYJHIGNFQYJSI-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.73
Rot. Bonds4

About 5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide

5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide (PubChem CID 62494181) has the molecular formula C14H12ClFN2S and a molecular weight of 294.78 g/mol. Its IUPAC name is 5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide
PubChem CID62494181
Molecular FormulaC14H12ClFN2S
Molecular Weight294.78 g/mol
Exact Mass294.04
IUPAC Name5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1NCc1ccccc1F
InChIInChI=1S/C14H12ClFN2S/c15-10-5-6-13(11(7-10)14(17)19)18-8-9-3-1-2-4-12(9)16/h1-7,18H,8H2,(H2,17,19)
InChIKeyWFYJHIGNFQYJSI-UHFFFAOYSA-N
XLogP3.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
5-chloro-N-[(2-fluorophenyl)methyl]-2-hydrazinylbenzamide
CID 62248139
2-[2-[(5-chloro-2-fluorophenyl)methylamino]phenyl]acetamide
CID 75431880
5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide
CID 62495055
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide
CID 63957410
2-fluoro-5-[(2-fluorophenyl)methylamino]benzamide
CID 43705456
5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide
CID 62493997
2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928886
5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
CID 106428945
methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
CID 63668566

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide (CID 62494181) is 5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide is NC(=S)c1cc(Cl)ccc1NCc1ccccc1F.
What is the InChIKey of 5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide?
The InChIKey is WFYJHIGNFQYJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2S/c15-10-5-6-13(11(7-10)14(17)19)18-8-9-3-1-2-4-12(9)16/h1-7,18H,8H2,(H2,17,19).
What are the key properties of 5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide?
5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide has a molecular weight of 294.78 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 62494181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).