N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide

C11H14N2S2 — CID 3034005

IUPACN-methyl-2-pyridin-2-ylthiolane-2-carbothioamide
SMILESCNC(=S)C1(c2ccccn2)CCCS1
InChIInChI=1S/C11H14N2S2/c1-12-10(14)11(6-4-8-15-11)9-5-2-3-7-13-9/h2-3,5,7H,4,6,8H2,1H3,(H,12,14)
InChIKeyITNLONMDUMHEOK-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.35
Rot. Bonds2

About N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide

N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide (PubChem CID 3034005) has the molecular formula C11H14N2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide.

Molecular Properties

Compound NameN-methyl-2-pyridin-2-ylthiolane-2-carbothioamide
PubChem CID3034005
Molecular FormulaC11H14N2S2
Molecular Weight238.38 g/mol
Exact Mass238.06
IUPAC NameN-methyl-2-pyridin-2-ylthiolane-2-carbothioamide
SMILESCNC(=S)C1(c2ccccn2)CCCS1
InChIInChI=1S/C11H14N2S2/c1-12-10(14)11(6-4-8-15-11)9-5-2-3-7-13-9/h2-3,5,7H,4,6,8H2,1H3,(H,12,14)
InChIKeyITNLONMDUMHEOK-UHFFFAOYSA-N
XLogP2.35
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide?
The IUPAC name of N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide (CID 3034005) is N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide.
What is the SMILES notation for N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide?
The canonical SMILES for N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide is CNC(=S)C1(c2ccccn2)CCCS1.
What is the InChIKey of N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide?
The InChIKey is ITNLONMDUMHEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S2/c1-12-10(14)11(6-4-8-15-11)9-5-2-3-7-13-9/h2-3,5,7H,4,6,8H2,1H3,(H,12,14).
What are the key properties of N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide?
N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide has a molecular weight of 238.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-pyridin-2-ylthiolane-2-carbothioamide is sourced from PubChem (CID 3034005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).