4-(2-chloroanilino)-3-fluorobenzenecarbothioamide

C13H10ClFN2S — CID 43657796

IUPAC4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccccc2Cl)c(F)c1
InChIInChI=1S/C13H10ClFN2S/c14-9-3-1-2-4-11(9)17-12-6-5-8(13(16)18)7-10(12)15/h1-7,17H,(H2,16,18)
InChIKeyHXNAPPMYQSQGQZ-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.86
Rot. Bonds3

About 4-(2-chloroanilino)-3-fluorobenzenecarbothioamide

4-(2-chloroanilino)-3-fluorobenzenecarbothioamide (PubChem CID 43657796) has the molecular formula C13H10ClFN2S and a molecular weight of 280.76 g/mol. Its IUPAC name is 4-(2-chloroanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
PubChem CID43657796
Molecular FormulaC13H10ClFN2S
Molecular Weight280.76 g/mol
Exact Mass280.02
IUPAC Name4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccccc2Cl)c(F)c1
InChIInChI=1S/C13H10ClFN2S/c14-9-3-1-2-4-11(9)17-12-6-5-8(13(16)18)7-10(12)15/h1-7,17H,(H2,16,18)
InChIKeyHXNAPPMYQSQGQZ-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-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide
CID 103479633
4-(2-chloroanilino)-3-fluorobenzoic acid
CID 82304224
3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide
CID 43657722
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
CID 104727259
4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657752
1-N-(2-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067265
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
CID 62501097
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945
4-(aminomethyl)-N-(2-chlorophenyl)-2-fluoroaniline
CID 82297676

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2-chloroanilino)-3-fluorobenzenecarbothioamide (CID 43657796) is 4-(2-chloroanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-chloroanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-chloroanilino)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2ccccc2Cl)c(F)c1.
What is the InChIKey of 4-(2-chloroanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is HXNAPPMYQSQGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2S/c14-9-3-1-2-4-11(9)17-12-6-5-8(13(16)18)7-10(12)15/h1-7,17H,(H2,16,18).
What are the key properties of 4-(2-chloroanilino)-3-fluorobenzenecarbothioamide?
4-(2-chloroanilino)-3-fluorobenzenecarbothioamide 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-(2-chloroanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43657796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).