4-(3-chloro-5-fluoroanilino)benzenecarbothioamide

C13H10ClFN2S — CID 107366491

IUPAC4-(3-chloro-5-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cc(F)cc(Cl)c2)cc1
InChIInChI=1S/C13H10ClFN2S/c14-9-5-10(15)7-12(6-9)17-11-3-1-8(2-4-11)13(16)18/h1-7,17H,(H2,16,18)
InChIKeyUFFIPPBGFHLFKA-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.86
Rot. Bonds3

About 4-(3-chloro-5-fluoroanilino)benzenecarbothioamide

4-(3-chloro-5-fluoroanilino)benzenecarbothioamide (PubChem CID 107366491) has the molecular formula C13H10ClFN2S and a molecular weight of 280.76 g/mol. Its IUPAC name is 4-(3-chloro-5-fluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3-chloro-5-fluoroanilino)benzenecarbothioamide
PubChem CID107366491
Molecular FormulaC13H10ClFN2S
Molecular Weight280.76 g/mol
Exact Mass280.02
IUPAC Name4-(3-chloro-5-fluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cc(F)cc(Cl)c2)cc1
InChIInChI=1S/C13H10ClFN2S/c14-9-5-10(15)7-12(6-9)17-11-3-1-8(2-4-11)13(16)18/h1-7,17H,(H2,16,18)
InChIKeyUFFIPPBGFHLFKA-UHFFFAOYSA-N
XLogP3.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.86
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

4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657752
4-anilinobenzenecarbothioamide
CID 3008553
3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide
CID 63517995
3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
CID 82804614
4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 43380976
4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63037884
3-chloro-4-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
4-chloro-N-(4-fluorophenyl)benzenecarbothioamide
CID 86183001
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586198
1-N,3-N,5-N-tris(4-fluorophenyl)benzene-1,3,5-triamine
CID 14762541

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluoroanilino)benzenecarbothioamide?
The IUPAC name of 4-(3-chloro-5-fluoroanilino)benzenecarbothioamide (CID 107366491) is 4-(3-chloro-5-fluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 4-(3-chloro-5-fluoroanilino)benzenecarbothioamide?
The canonical SMILES for 4-(3-chloro-5-fluoroanilino)benzenecarbothioamide is NC(=S)c1ccc(Nc2cc(F)cc(Cl)c2)cc1.
What is the InChIKey of 4-(3-chloro-5-fluoroanilino)benzenecarbothioamide?
The InChIKey is UFFIPPBGFHLFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2S/c14-9-5-10(15)7-12(6-9)17-11-3-1-8(2-4-11)13(16)18/h1-7,17H,(H2,16,18).
What are the key properties of 4-(3-chloro-5-fluoroanilino)benzenecarbothioamide?
4-(3-chloro-5-fluoroanilino)benzenecarbothioamide has a molecular weight of 280.76 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 107366491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).