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

C16H25N5S2 — CID 111535390

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

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine (PubChem CID 111535390) has the molecular formula C16H25N5S2 and a molecular weight of 351.55 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
• PubChem CID: 111535390
• Molecular Formula: C16H25N5S2
• Molecular Weight: 351.55 g/mol
• Exact Mass: 351.16
• IUPAC Name: 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
• SMILES: CCN/C(=N\Cc1ncc(CC)s1)NCCCc1nc(C)cs1
• InChI: InChI=1S/C16H25N5S2/c1-4-13-9-19-15(23-13)10-20-16(17-5-2)18-8-6-7-14-21-12(3)11-22-14/h9,11H,4-8,10H2,1-3H3,(H2,17,18,20)
• InChIKey: KWXRBDAEOUWJFR-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 62.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.55
LogP ≤ 5	3.16
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-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine (CID 111535390) is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine.

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

The canonical SMILES for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine is CCN/C(=N\Cc1ncc(CC)s1)NCCCc1nc(C)cs1.

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

The InChIKey is KWXRBDAEOUWJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5S2/c1-4-13-9-19-15(23-13)10-20-16(17-5-2)18-8-6-7-14-21-12(3)11-22-14/h9,11H,4-8,10H2,1-3H3,(H2,17,18,20).

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

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine has a molecular weight of 351.55 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 111535390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).