3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide

C12H14ClF3N2S — CID 102666186

IUPAC3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)cc1Cl)CC(F)(F)F
InChIInChI=1S/C12H14ClF3N2S/c1-2-18(7-12(14,15)16)6-9-4-3-8(11(17)19)5-10(9)13/h3-5H,2,6-7H2,1H3,(H2,17,19)
InChIKeyQPEJWSZRRHACHW-UHFFFAOYSA-N
MW310.77 g/mol
LogP3.36
Rot. Bonds5

About 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide

3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide (PubChem CID 102666186) has the molecular formula C12H14ClF3N2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
PubChem CID102666186
Molecular FormulaC12H14ClF3N2S
Molecular Weight310.77 g/mol
Exact Mass310.05
IUPAC Name3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)cc1Cl)CC(F)(F)F
InChIInChI=1S/C12H14ClF3N2S/c1-2-18(7-12(14,15)16)6-9-4-3-8(11(17)19)5-10(9)13/h3-5H,2,6-7H2,1H3,(H2,17,19)
InChIKeyQPEJWSZRRHACHW-UHFFFAOYSA-N
XLogP3.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666302
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666897
2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 102666131
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 55011184
4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666086
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107479970
4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666271
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide
CID 62894793
3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 102666185
3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60892532
2,4-dichloro-6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82981653

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide (CID 102666186) is 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide is CCN(Cc1ccc(C(N)=S)cc1Cl)CC(F)(F)F.
What is the InChIKey of 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is QPEJWSZRRHACHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2S/c1-2-18(7-12(14,15)16)6-9-4-3-8(11(17)19)5-10(9)13/h3-5H,2,6-7H2,1H3,(H2,17,19).
What are the key properties of 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 310.77 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 102666186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).