N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine

C₉H₁₄N₂S₃ — CID 122557869

About N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine

N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine (PubChem CID 122557869) has the molecular formula C₉H₁₄N₂S₃ and a molecular weight of 246.43 g/mol. Its IUPAC name is N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine.

Molecular Properties

• Compound Name: N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine
• PubChem CID: 122557869
• Molecular Formula: C₉H₁₄N₂S₃
• Molecular Weight: 246.43 g/mol
• Exact Mass: 246.03
• IUPAC Name: N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine
• SMILES: c1nc(CNC2CSCCSC2)cs1
• InChI: InChI=1S/C9H14N2S3/c1-2-13-6-9(5-12-1)10-3-8-4-14-7-11-8/h4,7,9-10H,1-3,5-6H2
• InChIKey: YIDCOVJMTMHUFY-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	246.43
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine?

The IUPAC name of N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine (CID 122557869) is N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine.

What is the SMILES notation for N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine?

The canonical SMILES for N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine is c1nc(CNC2CSCCSC2)cs1.

What is the InChIKey of N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine?

The InChIKey is YIDCOVJMTMHUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S3/c1-2-13-6-9(5-12-1)10-3-8-4-14-7-11-8/h4,7,9-10H,1-3,5-6H2.

What are the key properties of N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine?

N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine has a molecular weight of 246.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine is sourced from PubChem (CID 122557869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122557869 — identifiers, structure, computed properties (public domain)

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