1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride

C15H28Cl3N7S2 — CID 13499415

IUPAC1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride
SMILESCc1[nH]cnc1CSCC/N=C(\N)NCCSCc1nc[nH]c1C.Cl.Cl.Cl
InChIInChI=1S/C15H25N7S2.3ClH/c1-11-13(21-9-19-11)7-23-5-3-17-15(16)18-4-6-24-8-14-12(2)20-10-22-14;;;/h9-10H,3-8H2,1-2H3,(H,19,21)(H,20,22)(H3,16,17,18);3*1H
InChIKeyDKAPNGFOHCDAHL-UHFFFAOYSA-N
MW476.93 g/mol
LogP3.09
Rot. Bonds10

About 1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride

1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride (PubChem CID 13499415) has the molecular formula C15H28Cl3N7S2 and a molecular weight of 476.93 g/mol. Its IUPAC name is 1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride.

Molecular Properties

Compound Name1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride
PubChem CID13499415
Molecular FormulaC15H28Cl3N7S2
Molecular Weight476.93 g/mol
Exact Mass475.09
IUPAC Name1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride
SMILESCc1[nH]cnc1CSCC/N=C(\N)NCCSCc1nc[nH]c1C.Cl.Cl.Cl
InChIInChI=1S/C15H25N7S2.3ClH/c1-11-13(21-9-19-11)7-23-5-3-17-15(16)18-4-6-24-8-14-12(2)20-10-22-14;;;/h9-10H,3-8H2,1-2H3,(H,19,21)(H,20,22)(H3,16,17,18);3*1H
InChIKeyDKAPNGFOHCDAHL-UHFFFAOYSA-N
XLogP3.09
TPSA107.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride?
The IUPAC name of 1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride (CID 13499415) is 1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride.
What is the SMILES notation for 1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride?
The canonical SMILES for 1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride is Cc1[nH]cnc1CSCC/N=C(\N)NCCSCc1nc[nH]c1C.Cl.Cl.Cl.
What is the InChIKey of 1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride?
The InChIKey is DKAPNGFOHCDAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7S2.3ClH/c1-11-13(21-9-19-11)7-23-5-3-17-15(16)18-4-6-24-8-14-12(2)20-10-22-14;;;/h9-10H,3-8H2,1-2H3,(H,19,21)(H,20,22)(H3,16,17,18);3*1H.
What are the key properties of 1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride?
1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride has a molecular weight of 476.93 g/mol, XLogP of 3.09, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride is sourced from PubChem (CID 13499415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).