2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide

C14H18F3N3S — CID 81035293

IUPAC2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide
SMILESCc1cc(N2CCCC(C(F)(F)F)C2)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H18F3N3S/c1-8-6-11(12(13(18)21)9(2)19-8)20-5-3-4-10(7-20)14(15,16)17/h6,10H,3-5,7H2,1-2H3,(H2,18,21)
InChIKeySXVOKOVDUVSAHW-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.11
Rot. Bonds2

About 2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide

2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide (PubChem CID 81035293) has the molecular formula C14H18F3N3S and a molecular weight of 317.38 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide
PubChem CID81035293
Molecular FormulaC14H18F3N3S
Molecular Weight317.38 g/mol
Exact Mass317.12
IUPAC Name2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide
SMILESCc1cc(N2CCCC(C(F)(F)F)C2)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H18F3N3S/c1-8-6-11(12(13(18)21)9(2)19-8)20-5-3-4-10(7-20)14(15,16)17/h6,10H,3-5,7H2,1-2H3,(H2,18,21)
InChIKeySXVOKOVDUVSAHW-UHFFFAOYSA-N
XLogP3.11
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide (CID 81035293) is 2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide is Cc1cc(N2CCCC(C(F)(F)F)C2)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide?
The InChIKey is SXVOKOVDUVSAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3S/c1-8-6-11(12(13(18)21)9(2)19-8)20-5-3-4-10(7-20)14(15,16)17/h6,10H,3-5,7H2,1-2H3,(H2,18,21).
What are the key properties of 2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide?
2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide has a molecular weight of 317.38 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide is sourced from PubChem (CID 81035293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).