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

C₁₂H₁₇N₃S₂ — CID 80599910

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

6-(thian-2-ylmethylamino)pyridine-3-carbothioamide (PubChem CID 80599910) has the molecular formula C₁₂H₁₇N₃S₂ and a molecular weight of 267.42 g/mol. Its IUPAC name is 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide.

Molecular Properties

• Compound Name: 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide
• PubChem CID: 80599910
• Molecular Formula: C₁₂H₁₇N₃S₂
• Molecular Weight: 267.42 g/mol
• Exact Mass: 267.09
• IUPAC Name: 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide
• SMILES: NC(=S)c1ccc(NCC2CCCCS2)nc1
• InChI: InChI=1S/C12H17N3S2/c13-12(16)9-4-5-11(14-7-9)15-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2,(H2,13,16)(H,14,15)
• InChIKey: SOSVNXPJNFCKEJ-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 50.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	267.42
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide?

The IUPAC name of 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide (CID 80599910) is 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide.

What is the SMILES notation for 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide?

The canonical SMILES for 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide is NC(=S)c1ccc(NCC2CCCCS2)nc1.

What is the InChIKey of 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide?

The InChIKey is SOSVNXPJNFCKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c13-12(16)9-4-5-11(14-7-9)15-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2,(H2,13,16)(H,14,15).

What are the key properties of 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide?

6-(thian-2-ylmethylamino)pyridine-3-carbothioamide has a molecular weight of 267.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(thian-2-ylmethylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 80599910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 80599910 — identifiers, structure, computed properties (public domain)

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