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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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).