1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

C16H20N6OS — CID 88712545

About 1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (PubChem CID 88712545) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
• PubChem CID: 88712545
• Molecular Formula: C16H20N6OS
• Molecular Weight: 344.44 g/mol
• Exact Mass: 344.14
• IUPAC Name: 1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
• SMILES: Cc1[nH]cnc1CSCCN/C(=N/C/C=C/c1ccco1)NC#N
• InChI: InChI=1S/C16H20N6OS/c1-13-15(22-12-21-13)10-24-9-7-19-16(20-11-17)18-6-2-4-14-5-3-8-23-14/h2-5,8,12H,6-7,9-10H2,1H3,(H,21,22)(H2,18,19,20)/b4-2+
• InChIKey: PWKCUKGSVWNFEU-DUXPYHPUSA-N
• XLogP: 2.27
• TPSA: 102.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.44
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?

The IUPAC name of 1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (CID 88712545) is 1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.

What is the SMILES notation for 1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?

The canonical SMILES for 1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is Cc1[nH]cnc1CSCCN/C(=N/C/C=C/c1ccco1)NC#N.

What is the InChIKey of 1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?

The InChIKey is PWKCUKGSVWNFEU-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-13-15(22-12-21-13)10-24-9-7-19-16(20-11-17)18-6-2-4-14-5-3-8-23-14/h2-5,8,12H,6-7,9-10H2,1H3,(H,21,22)(H2,18,19,20)/b4-2+.

What are the key properties of 1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?

1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine has a molecular weight of 344.44 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 88712545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).