3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide

C12H17N3S — CID 114288015

IUPAC3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide
SMILESCC1CCCN(c2cnccc2C(N)=S)C1
InChIInChI=1S/C12H17N3S/c1-9-3-2-6-15(8-9)11-7-14-5-4-10(11)12(13)16/h4-5,7,9H,2-3,6,8H2,1H3,(H2,13,16)
InChIKeyIHVTZKJXZUPOAF-UHFFFAOYSA-N
MW235.36 g/mol
LogP1.95
Rot. Bonds2

About 3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide

3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide (PubChem CID 114288015) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide
PubChem CID114288015
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide
SMILESCC1CCCN(c2cnccc2C(N)=S)C1
InChIInChI=1S/C12H17N3S/c1-9-3-2-6-15(8-9)11-7-14-5-4-10(11)12(13)16/h4-5,7,9H,2-3,6,8H2,1H3,(H2,13,16)
InChIKeyIHVTZKJXZUPOAF-UHFFFAOYSA-N
XLogP1.95
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 51.95
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 3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide?
The IUPAC name of 3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide (CID 114288015) is 3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide.
What is the SMILES notation for 3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide?
The canonical SMILES for 3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide is CC1CCCN(c2cnccc2C(N)=S)C1.
What is the InChIKey of 3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide?
The InChIKey is IHVTZKJXZUPOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9-3-2-6-15(8-9)11-7-14-5-4-10(11)12(13)16/h4-5,7,9H,2-3,6,8H2,1H3,(H2,13,16).
What are the key properties of 3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide?
3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide has a molecular weight of 235.36 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperidin-1-yl)pyridine-4-carbothioamide is sourced from PubChem (CID 114288015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).