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

C12H14F3N3S — CID 2746215

IUPAC6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(N2CCC(C(F)(F)F)CC2)nc1
InChIInChI=1S/C12H14F3N3S/c13-12(14,15)9-3-5-18(6-4-9)10-2-1-8(7-17-10)11(16)19/h1-2,7,9H,3-6H2,(H2,16,19)
InChIKeyVDSNDASHIUJTPY-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.49
Rot. Bonds2

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

6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide (PubChem CID 2746215) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is 6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide
PubChem CID2746215
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(N2CCC(C(F)(F)F)CC2)nc1
InChIInChI=1S/C12H14F3N3S/c13-12(14,15)9-3-5-18(6-4-9)10-2-1-8(7-17-10)11(16)19/h1-2,7,9H,3-6H2,(H2,16,19)
InChIKeyVDSNDASHIUJTPY-UHFFFAOYSA-N
XLogP2.49
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.49
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 6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide?
The IUPAC name of 6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide (CID 2746215) is 6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide.
What is the SMILES notation for 6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide?
The canonical SMILES for 6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide is NC(=S)c1ccc(N2CCC(C(F)(F)F)CC2)nc1.
What is the InChIKey of 6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide?
The InChIKey is VDSNDASHIUJTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c13-12(14,15)9-3-5-18(6-4-9)10-2-1-8(7-17-10)11(16)19/h1-2,7,9H,3-6H2,(H2,16,19).
What are the key properties of 6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide?
6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide has a molecular weight of 289.33 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbothioamide is sourced from PubChem (CID 2746215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).