2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

C15H25N7S — CID 13499361

IUPAC2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESCc1[nH]cnc1CSCCN/C(N)=N/CCCCc1cnc[nH]1
InChIInChI=1S/C15H25N7S/c1-12-14(22-11-20-12)9-23-7-6-19-15(16)18-5-3-2-4-13-8-17-10-21-13/h8,10-11H,2-7,9H2,1H3,(H,17,21)(H,20,22)(H3,16,18,19)
InChIKeyQDLHZIJXFKIMJN-UHFFFAOYSA-N
MW335.48 g/mol
LogP1.60
Rot. Bonds10

About 2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (PubChem CID 13499361) has the molecular formula C15H25N7S and a molecular weight of 335.48 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
PubChem CID13499361
Molecular FormulaC15H25N7S
Molecular Weight335.48 g/mol
Exact Mass335.19
IUPAC Name2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESCc1[nH]cnc1CSCCN/C(N)=N/CCCCc1cnc[nH]1
InChIInChI=1S/C15H25N7S/c1-12-14(22-11-20-12)9-23-7-6-19-15(16)18-5-3-2-4-13-8-17-10-21-13/h8,10-11H,2-7,9H2,1H3,(H,17,21)(H,20,22)(H3,16,18,19)
InChIKeyQDLHZIJXFKIMJN-UHFFFAOYSA-N
XLogP1.60
TPSA107.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (CID 13499361) is 2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is Cc1[nH]cnc1CSCCN/C(N)=N/CCCCc1cnc[nH]1.
What is the InChIKey of 2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The InChIKey is QDLHZIJXFKIMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7S/c1-12-14(22-11-20-12)9-23-7-6-19-15(16)18-5-3-2-4-13-8-17-10-21-13/h8,10-11H,2-7,9H2,1H3,(H,17,21)(H,20,22)(H3,16,18,19).
What are the key properties of 2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine has a molecular weight of 335.48 g/mol, XLogP of 1.60, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 13499361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).