N-[4-(trifluoromethyl)phenyl]ethanethioamide

C9H8F3NS — CID 4142013

IUPACN-[4-(trifluoromethyl)phenyl]ethanethioamide
SMILESCC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NS/c1-6(14)13-8-4-2-7(3-5-8)9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKeyUQMHSFLLSVQNGL-UHFFFAOYSA-N
MW219.23 g/mol
LogP3.46
Rot. Bonds1

About N-[4-(trifluoromethyl)phenyl]ethanethioamide

N-[4-(trifluoromethyl)phenyl]ethanethioamide (PubChem CID 4142013) has the molecular formula C9H8F3NS and a molecular weight of 219.23 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]ethanethioamide.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]ethanethioamide
PubChem CID4142013
Molecular FormulaC9H8F3NS
Molecular Weight219.23 g/mol
Exact Mass219.03
IUPAC NameN-[4-(trifluoromethyl)phenyl]ethanethioamide
SMILESCC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NS/c1-6(14)13-8-4-2-7(3-5-8)9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKeyUQMHSFLLSVQNGL-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[4-(trifluoromethyl)phenyl]ethanethioamide 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

N-(2-Methylphenyl)thiourea
CID 2787703
N-Phenylethanethioamide
CID 820777
2(1H)-Quinolinethione
CID 1800393
N-Phenyl-p-toluidine
CID 12109
Thiourea, (3-methylphenyl)-
CID 701727
Benzenamine, 4-methyl-N-(4-methylphenyl)-
CID 69293
Thiobenzanilide
CID 668263
4-Quinolinethiol, 2-methyl-
CID 940263
p-Tolylthiourea
CID 722833
N-[4-(trifluoromethyl)phenyl]acetamide
CID 67685
4-Methylquinoline-2-thiol
CID 722350
4-(Dimethylamino)benzenecarbothioamide
CID 816768

Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)phenyl]ethanethioamide?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]ethanethioamide (CID 4142013) is N-[4-(trifluoromethyl)phenyl]ethanethioamide.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]ethanethioamide?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]ethanethioamide is CC(=S)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]ethanethioamide?
The InChIKey is UQMHSFLLSVQNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NS/c1-6(14)13-8-4-2-7(3-5-8)9(10,11)12/h2-5H,1H3,(H,13,14).
What are the key properties of N-[4-(trifluoromethyl)phenyl]ethanethioamide?
N-[4-(trifluoromethyl)phenyl]ethanethioamide has a molecular weight of 219.23 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]ethanethioamide is sourced from PubChem (CID 4142013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).