2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide

C12H17N3S — CID 24705416

IUPAC2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide
SMILESCC1CCN(c2ncccc2C(N)=S)CC1
InChIInChI=1S/C12H17N3S/c1-9-4-7-15(8-5-9)12-10(11(13)16)3-2-6-14-12/h2-3,6,9H,4-5,7-8H2,1H3,(H2,13,16)
InChIKeyURTVGALQOIPDPA-UHFFFAOYSA-N
MW235.36 g/mol
LogP1.95
Rot. Bonds2

About 2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide

2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide (PubChem CID 24705416) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide
PubChem CID24705416
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide
SMILESCC1CCN(c2ncccc2C(N)=S)CC1
InChIInChI=1S/C12H17N3S/c1-9-4-7-15(8-5-9)12-10(11(13)16)3-2-6-14-12/h2-3,6,9H,4-5,7-8H2,1H3,(H2,13,16)
InChIKeyURTVGALQOIPDPA-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 2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide?
The IUPAC name of 2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide (CID 24705416) is 2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide is CC1CCN(c2ncccc2C(N)=S)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide?
The InChIKey is URTVGALQOIPDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9-4-7-15(8-5-9)12-10(11(13)16)3-2-6-14-12/h2-3,6,9H,4-5,7-8H2,1H3,(H2,13,16).
What are the key properties of 2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide?
2-(4-methylpiperidin-1-yl)pyridine-3-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 2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 24705416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).