2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

C12H23N5OS — CID 88795028

IUPAC2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESCCCC/N=C(\NO)NCCSCc1nc[nH]c1C
InChIInChI=1S/C12H23N5OS/c1-3-4-5-13-12(17-18)14-6-7-19-8-11-10(2)15-9-16-11/h9,18H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyLNKALZYMXSPOHN-UHFFFAOYSA-N
MW285.42 g/mol
LogP1.68
Rot. Bonds8

About 2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (PubChem CID 88795028) has the molecular formula C12H23N5OS and a molecular weight of 285.42 g/mol. Its IUPAC name is 2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
PubChem CID88795028
Molecular FormulaC12H23N5OS
Molecular Weight285.42 g/mol
Exact Mass285.16
IUPAC Name2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESCCCC/N=C(\NO)NCCSCc1nc[nH]c1C
InChIInChI=1S/C12H23N5OS/c1-3-4-5-13-12(17-18)14-6-7-19-8-11-10(2)15-9-16-11/h9,18H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyLNKALZYMXSPOHN-UHFFFAOYSA-N
XLogP1.68
TPSA85.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 51.68
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (CID 88795028) is 2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is CCCC/N=C(\NO)NCCSCc1nc[nH]c1C.
What is the InChIKey of 2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The InChIKey is LNKALZYMXSPOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5OS/c1-3-4-5-13-12(17-18)14-6-7-19-8-11-10(2)15-9-16-11/h9,18H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine has a molecular weight of 285.42 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 88795028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).