1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

C17H25N5S — CID 111627066

IUPAC1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C17H25N5S/c1-18-17(20-9-5-6-12-23-2)21-13-15-7-3-4-8-16(15)22-11-10-19-14-22/h3-4,7-8,10-11,14H,5-6,9,12-13H2,1-2H3,(H2,18,20,21)
InChIKeyCPKIZAKUWJRDDL-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.68
Rot. Bonds8

About 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111627066) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111627066
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C17H25N5S/c1-18-17(20-9-5-6-12-23-2)21-13-15-7-3-4-8-16(15)22-11-10-19-14-22/h3-4,7-8,10-11,14H,5-6,9,12-13H2,1-2H3,(H2,18,20,21)
InChIKeyCPKIZAKUWJRDDL-UHFFFAOYSA-N
XLogP2.68
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942606
1-[3-(azepan-1-yl)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111325304
1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954851
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359195
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626868
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610038
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111230379
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193923
1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111390924
1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880778
1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111397048
1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111176161

Frequently Asked Questions

What is the IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 111627066) is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCc1ccccc1-n1ccnc1.
What is the InChIKey of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is CPKIZAKUWJRDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-18-17(20-9-5-6-12-23-2)21-13-15-7-3-4-8-16(15)22-11-10-19-14-22/h3-4,7-8,10-11,14H,5-6,9,12-13H2,1-2H3,(H2,18,20,21).
What are the key properties of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 331.49 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111627066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).