3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide

C11H13F3N2S — CID 60891189

IUPAC3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)CC(F)(F)F
InChIInChI=1S/C11H13F3N2S/c1-16(7-11(12,13)14)6-8-3-2-4-9(5-8)10(15)17/h2-5H,6-7H2,1H3,(H2,15,17)
InChIKeyAWKDYWVRBFTALF-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.31
Rot. Bonds4

About 3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide

3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide (PubChem CID 60891189) has the molecular formula C11H13F3N2S and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
PubChem CID60891189
Molecular FormulaC11H13F3N2S
Molecular Weight262.30 g/mol
Exact Mass262.08
IUPAC Name3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)CC(F)(F)F
InChIInChI=1S/C11H13F3N2S/c1-16(7-11(12,13)14)6-8-3-2-4-9(5-8)10(15)17/h2-5H,6-7H2,1H3,(H2,15,17)
InChIKeyAWKDYWVRBFTALF-UHFFFAOYSA-N
XLogP2.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]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-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 55011184
methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79624002
2,2,2-trifluoro-N-[(3-fluorophenyl)methyl]-N-methylethanamine
CID 115257984
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759
3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60892532
3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
CID 62967219
3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide
CID 82850304
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620
3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide
CID 62967600
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 107306426

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide (CID 60891189) is 3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide is CN(Cc1cccc(C(N)=S)c1)CC(F)(F)F.
What is the InChIKey of 3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is AWKDYWVRBFTALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2S/c1-16(7-11(12,13)14)6-8-3-2-4-9(5-8)10(15)17/h2-5H,6-7H2,1H3,(H2,15,17).
What are the key properties of 3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 262.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 60891189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).