2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide

C15H14ClFN2S — CID 62947464

IUPAC2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide
SMILESCCN(c1cccc(F)c1)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H14ClFN2S/c1-2-19(11-5-3-4-10(17)8-11)12-6-7-13(15(18)20)14(16)9-12/h3-9H,2H2,1H3,(H2,18,20)
InChIKeyJIPTXBYSUDHJSE-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.27
Rot. Bonds4

About 2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide

2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide (PubChem CID 62947464) has the molecular formula C15H14ClFN2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide
PubChem CID62947464
Molecular FormulaC15H14ClFN2S
Molecular Weight308.81 g/mol
Exact Mass308.06
IUPAC Name2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide
SMILESCCN(c1cccc(F)c1)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H14ClFN2S/c1-2-19(11-5-3-4-10(17)8-11)12-6-7-13(15(18)20)14(16)9-12/h3-9H,2H2,1H3,(H2,18,20)
InChIKeyJIPTXBYSUDHJSE-UHFFFAOYSA-N
XLogP4.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide
CID 80511154
2-chloro-4-fluorobenzenecarbothioamide
CID 46779076
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948121
1-[4-(N-ethyl-3-fluoroanilino)-2-hydroxyphenyl]ethanone
CID 79600398
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
CID 63954578
2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide
CID 102993428
2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547162
(1R)-1-[4-(N-ethyl-3-fluoroanilino)phenyl]ethanol
CID 78940802
2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide
CID 62303295
2-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide
CID 76923932
2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398803

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide (CID 62947464) is 2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide is CCN(c1cccc(F)c1)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide?
The InChIKey is JIPTXBYSUDHJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2S/c1-2-19(11-5-3-4-10(17)8-11)12-6-7-13(15(18)20)14(16)9-12/h3-9H,2H2,1H3,(H2,18,20).
What are the key properties of 2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide?
2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide has a molecular weight of 308.81 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 62947464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).