6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide

C12H17N3S2 — CID 114237279

IUPAC6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide
SMILESCSC1CCN(c2cccc(C(N)=S)n2)CC1
InChIInChI=1S/C12H17N3S2/c1-17-9-5-7-15(8-6-9)11-4-2-3-10(14-11)12(13)16/h2-4,9H,5-8H2,1H3,(H2,13,16)
InChIKeyMHJQTVPYENGZKC-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.05
Rot. Bonds3

About 6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide

6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide (PubChem CID 114237279) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide
PubChem CID114237279
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide
SMILESCSC1CCN(c2cccc(C(N)=S)n2)CC1
InChIInChI=1S/C12H17N3S2/c1-17-9-5-7-15(8-6-9)11-4-2-3-10(14-11)12(13)16/h2-4,9H,5-8H2,1H3,(H2,13,16)
InChIKeyMHJQTVPYENGZKC-UHFFFAOYSA-N
XLogP2.05
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide?
The IUPAC name of 6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide (CID 114237279) is 6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide.
What is the SMILES notation for 6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide?
The canonical SMILES for 6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide is CSC1CCN(c2cccc(C(N)=S)n2)CC1.
What is the InChIKey of 6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide?
The InChIKey is MHJQTVPYENGZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c1-17-9-5-7-15(8-6-9)11-4-2-3-10(14-11)12(13)16/h2-4,9H,5-8H2,1H3,(H2,13,16).
What are the key properties of 6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide?
6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide has a molecular weight of 267.42 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carbothioamide is sourced from PubChem (CID 114237279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).