4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide

C12H14ClF3N2S — CID 55179837

IUPAC4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
SMILESCC(C)N(CC(F)(F)F)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H14ClF3N2S/c1-7(2)18(6-12(14,15)16)10-5-8(13)3-4-9(10)11(17)19/h3-5,7H,6H2,1-2H3,(H2,17,19)
InChIKeySLPKMUPJLHNUDQ-UHFFFAOYSA-N
MW310.77 g/mol
LogP3.75
Rot. Bonds4

About 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide

4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide (PubChem CID 55179837) has the molecular formula C12H14ClF3N2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
PubChem CID55179837
Molecular FormulaC12H14ClF3N2S
Molecular Weight310.77 g/mol
Exact Mass310.05
IUPAC Name4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
SMILESCC(C)N(CC(F)(F)F)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H14ClF3N2S/c1-7(2)18(6-12(14,15)16)10-5-8(13)3-4-9(10)11(17)19/h3-5,7H,6H2,1-2H3,(H2,17,19)
InChIKeySLPKMUPJLHNUDQ-UHFFFAOYSA-N
XLogP3.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 53.75
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

4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide
CID 63094351
4-chloro-2-[2-hydroxyethyl(propan-2-yl)amino]benzenecarbothioamide
CID 63093673
2-(2-aminobutyl)-5-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 114861047
3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 55008708
4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 55180605
4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide
CID 79470232
5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 55225001
4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
CID 114902763
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186
4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 63518376
2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide
CID 114903004
5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 62493541

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide (CID 55179837) is 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide is CC(C)N(CC(F)(F)F)c1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The InChIKey is SLPKMUPJLHNUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2S/c1-7(2)18(6-12(14,15)16)10-5-8(13)3-4-9(10)11(17)19/h3-5,7H,6H2,1-2H3,(H2,17,19).
What are the key properties of 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide has a molecular weight of 310.77 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 55179837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).