N-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide

C12H16N2S2 — CID 3037757

IUPACN-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide
SMILESCNC(=S)C1(c2cccc(C)n2)CCCS1
InChIInChI=1S/C12H16N2S2/c1-9-5-3-6-10(14-9)12(11(15)13-2)7-4-8-16-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,15)
InChIKeyJRVSNBBSEDNJQG-UHFFFAOYSA-N
MW252.41 g/mol
LogP2.66
Rot. Bonds2

About N-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide

N-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide (PubChem CID 3037757) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is N-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide.

Molecular Properties

Compound NameN-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide
PubChem CID3037757
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC NameN-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide
SMILESCNC(=S)C1(c2cccc(C)n2)CCCS1
InChIInChI=1S/C12H16N2S2/c1-9-5-3-6-10(14-9)12(11(15)13-2)7-4-8-16-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,15)
InChIKeyJRVSNBBSEDNJQG-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide?
The IUPAC name of N-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide (CID 3037757) is N-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide.
What is the SMILES notation for N-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide?
The canonical SMILES for N-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide is CNC(=S)C1(c2cccc(C)n2)CCCS1.
What is the InChIKey of N-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide?
The InChIKey is JRVSNBBSEDNJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-9-5-3-6-10(14-9)12(11(15)13-2)7-4-8-16-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,15).
What are the key properties of N-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide?
N-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide has a molecular weight of 252.41 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(6-methyl-2-pyridinyl)thiolane-2-carbothioamide is sourced from PubChem (CID 3037757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).