1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide

C20H27IN6S — CID 111706330

About 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide (PubChem CID 111706330) has the molecular formula C20H27IN6S and a molecular weight of 510.45 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111706330
• Molecular Formula: C20H27IN6S
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.11
• IUPAC Name: 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncnn1C)NCCSCc1cccc2ccccc12.I
• InChI: InChI=1S/C20H26N6S.HI/c1-3-21-20(23-13-19-24-15-25-26(19)2)22-11-12-27-14-17-9-6-8-16-7-4-5-10-18(16)17;/h4-10,15H,3,11-14H2,1-2H3,(H2,21,22,23);1H
• InChIKey: QPRMCPXFUBJCCS-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	3.57
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide (CID 111706330) is 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncnn1C)NCCSCc1cccc2ccccc12.I.

What is the InChIKey of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide?

The InChIKey is QPRMCPXFUBJCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S.HI/c1-3-21-20(23-13-19-24-15-25-26(19)2)22-11-12-27-14-17-9-6-8-16-7-4-5-10-18(16)17;/h4-10,15H,3,11-14H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide has a molecular weight of 510.45 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111706330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).