2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide

C15H19F3N2S — CID 62932311

IUPAC2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC1(C)CCN(c2ccc(C(F)(F)F)cc2C(N)=S)CC1
InChIInChI=1S/C15H19F3N2S/c1-14(2)5-7-20(8-6-14)12-4-3-10(15(16,17)18)9-11(12)13(19)21/h3-4,9H,5-8H2,1-2H3,(H2,19,21)
InChIKeyMFAMLOJWRRGVEH-UHFFFAOYSA-N
MW316.39 g/mol
LogP3.97
Rot. Bonds2

About 2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide

2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 62932311) has the molecular formula C15H19F3N2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID62932311
Molecular FormulaC15H19F3N2S
Molecular Weight316.39 g/mol
Exact Mass316.12
IUPAC Name2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCC1(C)CCN(c2ccc(C(F)(F)F)cc2C(N)=S)CC1
InChIInChI=1S/C15H19F3N2S/c1-14(2)5-7-20(8-6-14)12-4-3-10(15(16,17)18)9-11(12)13(19)21/h3-4,9H,5-8H2,1-2H3,(H2,19,21)
InChIKeyMFAMLOJWRRGVEH-UHFFFAOYSA-N
XLogP3.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.97
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

5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide
CID 107404624
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide
CID 102781102
2-thiomorpholin-4-yl-5-(trifluoromethyl)benzamide
CID 152584418
2-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 69272412
2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide
CID 63672722
2-[(3,3-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 114546691
2-(4-methoxypiperidin-1-yl)-5-(trifluoromethyl)benzenecarboximidamide
CID 43372984
1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-4-methylpiperidin-4-ol
CID 81096091
2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide
CID 107929385
2-(azocan-1-yl)-5-fluorobenzenecarbothioamide
CID 63675049
2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide
CID 43331299
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide (CID 62932311) is 2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide is CC1(C)CCN(c2ccc(C(F)(F)F)cc2C(N)=S)CC1.
What is the InChIKey of 2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is MFAMLOJWRRGVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2S/c1-14(2)5-7-20(8-6-14)12-4-3-10(15(16,17)18)9-11(12)13(19)21/h3-4,9H,5-8H2,1-2H3,(H2,19,21).
What are the key properties of 2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide?
2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 316.39 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 62932311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).