6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide

C13H19N3S2 — CID 80600314

IUPAC6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(NCC2CCCCS2)n1
InChIInChI=1S/C13H19N3S2/c1-9-5-6-11(12(14)17)13(16-9)15-8-10-4-2-3-7-18-10/h5-6,10H,2-4,7-8H2,1H3,(H2,14,17)(H,15,16)
InChIKeyBPRCJZAIOJQBRO-UHFFFAOYSA-N
MW281.45 g/mol
LogP2.72
Rot. Bonds4

About 6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide

6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide (PubChem CID 80600314) has the molecular formula C13H19N3S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide
PubChem CID80600314
Molecular FormulaC13H19N3S2
Molecular Weight281.45 g/mol
Exact Mass281.10
IUPAC Name6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(NCC2CCCCS2)n1
InChIInChI=1S/C13H19N3S2/c1-9-5-6-11(12(14)17)13(16-9)15-8-10-4-2-3-7-18-10/h5-6,10H,2-4,7-8H2,1H3,(H2,14,17)(H,15,16)
InChIKeyBPRCJZAIOJQBRO-UHFFFAOYSA-N
XLogP2.72
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methyl-2-(thian-2-ylmethylamino)pyridine-3-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 6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide?
The IUPAC name of 6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide (CID 80600314) is 6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide?
The canonical SMILES for 6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(NCC2CCCCS2)n1.
What is the InChIKey of 6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide?
The InChIKey is BPRCJZAIOJQBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S2/c1-9-5-6-11(12(14)17)13(16-9)15-8-10-4-2-3-7-18-10/h5-6,10H,2-4,7-8H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of 6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide?
6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide has a molecular weight of 281.45 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(thian-2-ylmethylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 80600314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).