N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine

C₉H₁₅N₃S — CID 77110740

About N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine

N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine (PubChem CID 77110740) has the molecular formula C₉H₁₅N₃S and a molecular weight of 197.31 g/mol. Its IUPAC name is N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine.

Molecular Properties

• Compound Name: N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine
• PubChem CID: 77110740
• Molecular Formula: C₉H₁₅N₃S
• Molecular Weight: 197.31 g/mol
• Exact Mass: 197.10
• IUPAC Name: N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine
• SMILES: CN(CC=CCN)Cc1cscn1
• InChI: InChI=1S/C9H15N3S/c1-12(5-3-2-4-10)6-9-7-13-8-11-9/h2-3,7-8H,4-6,10H2,1H3
• InChIKey: QWMRTSVZVDCIQG-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 42.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	197.31
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine?

The IUPAC name of N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine (CID 77110740) is N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine.

What is the SMILES notation for N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine?

The canonical SMILES for N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine is CN(CC=CCN)Cc1cscn1.

What is the InChIKey of N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine?

The InChIKey is QWMRTSVZVDCIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-12(5-3-2-4-10)6-9-7-13-8-11-9/h2-3,7-8H,4-6,10H2,1H3.

What are the key properties of N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine?

N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine has a molecular weight of 197.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 77110740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 77110740 — identifiers, structure, computed properties (public domain)

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