N-methyl-2-pyridin-2-ylthiane-2-carbothioamide

C12H16N2S2 — CID 13139530

IUPACN-methyl-2-pyridin-2-ylthiane-2-carbothioamide
SMILESCNC(=S)C1(c2ccccn2)CCCCS1
InChIInChI=1S/C12H16N2S2/c1-13-11(15)12(7-3-5-9-16-12)10-6-2-4-8-14-10/h2,4,6,8H,3,5,7,9H2,1H3,(H,13,15)
InChIKeyQGVLLXVIHPJVGF-UHFFFAOYSA-N
MW252.41 g/mol
LogP2.74
Rot. Bonds2

About N-methyl-2-pyridin-2-ylthiane-2-carbothioamide

N-methyl-2-pyridin-2-ylthiane-2-carbothioamide (PubChem CID 13139530) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is N-methyl-2-pyridin-2-ylthiane-2-carbothioamide.

Molecular Properties

Compound NameN-methyl-2-pyridin-2-ylthiane-2-carbothioamide
PubChem CID13139530
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC NameN-methyl-2-pyridin-2-ylthiane-2-carbothioamide
SMILESCNC(=S)C1(c2ccccn2)CCCCS1
InChIInChI=1S/C12H16N2S2/c1-13-11(15)12(7-3-5-9-16-12)10-6-2-4-8-14-10/h2,4,6,8H,3,5,7,9H2,1H3,(H,13,15)
InChIKeyQGVLLXVIHPJVGF-UHFFFAOYSA-N
XLogP2.74
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 52.74
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 N-methyl-2-pyridin-2-ylthiane-2-carbothioamide?
The IUPAC name of N-methyl-2-pyridin-2-ylthiane-2-carbothioamide (CID 13139530) is N-methyl-2-pyridin-2-ylthiane-2-carbothioamide.
What is the SMILES notation for N-methyl-2-pyridin-2-ylthiane-2-carbothioamide?
The canonical SMILES for N-methyl-2-pyridin-2-ylthiane-2-carbothioamide is CNC(=S)C1(c2ccccn2)CCCCS1.
What is the InChIKey of N-methyl-2-pyridin-2-ylthiane-2-carbothioamide?
The InChIKey is QGVLLXVIHPJVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-13-11(15)12(7-3-5-9-16-12)10-6-2-4-8-14-10/h2,4,6,8H,3,5,7,9H2,1H3,(H,13,15).
What are the key properties of N-methyl-2-pyridin-2-ylthiane-2-carbothioamide?
N-methyl-2-pyridin-2-ylthiane-2-carbothioamide has a molecular weight of 252.41 g/mol, XLogP of 2.74, 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-ylthiane-2-carbothioamide is sourced from PubChem (CID 13139530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).