2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine

C17H25N5S — CID 111628244

IUPAC2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCCCCSC)NCc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H25N5S/c1-18-17(19-10-6-7-11-23-2)21-13-16-20-12-15(22-16)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,20,22)(H2,18,19,21)
InChIKeyAHDXZJPBONZESB-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.88
Rot. Bonds8

About 2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine

2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine (PubChem CID 111628244) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
PubChem CID111628244
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCCCCSC)NCc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H25N5S/c1-18-17(19-10-6-7-11-23-2)21-13-16-20-12-15(22-16)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,20,22)(H2,18,19,21)
InChIKeyAHDXZJPBONZESB-UHFFFAOYSA-N
XLogP2.88
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-methyl-1-(2-methylsulfanylethyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111344559
1-(2-methoxyethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 110942436
1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111224734
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111405093
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111399120
2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349764
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111948769
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111233212
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111266711
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259956
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111182238

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine (CID 111628244) is 2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine is C/N=C(\NCCCCSC)NCc1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The InChIKey is AHDXZJPBONZESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-18-17(19-10-6-7-11-23-2)21-13-16-20-12-15(22-16)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,20,22)(H2,18,19,21).
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine has a molecular weight of 331.49 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111628244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).