1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine

C19H26N6S — CID 111352884

About 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine

1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111352884) has the molecular formula C19H26N6S and a molecular weight of 370.53 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
• PubChem CID: 111352884
• Molecular Formula: C19H26N6S
• Molecular Weight: 370.53 g/mol
• Exact Mass: 370.19
• IUPAC Name: 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1scnc1C)NCCCn1c(C)nc2ccccc21
• InChI: InChI=1S/C19H26N6S/c1-4-20-19(22-12-18-14(2)23-13-26-18)21-10-7-11-25-15(3)24-16-8-5-6-9-17(16)25/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H2,20,21,22)
• InChIKey: CPVWRQWUDYTFSZ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.53
LogP ≤ 5	3.26
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 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111352884) is 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1scnc1C)NCCCn1c(C)nc2ccccc21.

What is the InChIKey of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?

The InChIKey is CPVWRQWUDYTFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6S/c1-4-20-19(22-12-18-14(2)23-13-26-18)21-10-7-11-25-15(3)24-16-8-5-6-9-17(16)25/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H2,20,21,22).

What are the key properties of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?

1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 370.53 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111352884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).