2-methyl-1-(2-phenylsulfanylpropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide

C20H31IN6S — CID 111676777

About 2-methyl-1-(2-phenylsulfanylpropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide

2-methyl-1-(2-phenylsulfanylpropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111676777) has the molecular formula C20H31IN6S and a molecular weight of 514.48 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylsulfanylpropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(2-phenylsulfanylpropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111676777
• Molecular Formula: C20H31IN6S
• Molecular Weight: 514.48 g/mol
• Exact Mass: 514.14
• IUPAC Name: 2-methyl-1-(2-phenylsulfanylpropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1nnc2n1CCCCC2)NCC(C)Sc1ccccc1.I
• InChI: InChI=1S/C20H30N6S.HI/c1-16(27-17-9-5-3-6-10-17)15-23-20(21-2)22-13-12-19-25-24-18-11-7-4-8-14-26(18)19;/h3,5-6,9-10,16H,4,7-8,11-15H2,1-2H3,(H2,21,22,23);1H
• InChIKey: XBLUYNRQUYQCGU-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.48
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide (CID 111676777) is 2-methyl-1-(2-phenylsulfanylpropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-(2-phenylsulfanylpropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1nnc2n1CCCCC2)NCC(C)Sc1ccccc1.I.

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

The InChIKey is XBLUYNRQUYQCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6S.HI/c1-16(27-17-9-5-3-6-10-17)15-23-20(21-2)22-13-12-19-25-24-18-11-7-4-8-14-26(18)19;/h3,5-6,9-10,16H,4,7-8,11-15H2,1-2H3,(H2,21,22,23);1H.

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

2-methyl-1-(2-phenylsulfanylpropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 514.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(2-phenylsulfanylpropyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111676777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).