2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine

C18H28N6S — CID 111351190

About 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine

2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111351190) has the molecular formula C18H28N6S and a molecular weight of 360.53 g/mol. Its IUPAC name is 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine
• PubChem CID: 111351190
• Molecular Formula: C18H28N6S
• Molecular Weight: 360.53 g/mol
• Exact Mass: 360.21
• IUPAC Name: 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine
• SMILES: C/N=C(/NCCCc1nnc2n1CCCCC2)NCCc1cccs1
• InChI: InChI=1S/C18H28N6S/c1-19-18(21-12-10-15-7-6-14-25-15)20-11-5-9-17-23-22-16-8-3-2-4-13-24(16)17/h6-7,14H,2-5,8-13H2,1H3,(H2,19,20,21)
• InChIKey: MNGHYFXUVKBXLS-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.53
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine?

The IUPAC name of 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111351190) is 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine.

What is the SMILES notation for 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine?

The canonical SMILES for 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(/NCCCc1nnc2n1CCCCC2)NCCc1cccs1.

What is the InChIKey of 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine?

The InChIKey is MNGHYFXUVKBXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6S/c1-19-18(21-12-10-15-7-6-14-25-15)20-11-5-9-17-23-22-16-8-3-2-4-13-24(16)17/h6-7,14H,2-5,8-13H2,1H3,(H2,19,20,21).

What are the key properties of 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine?

2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 360.53 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111351190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).