1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine

C22H26FN5S — CID 111795487

IUPAC1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCc1nccn1Cc1ccccc1
InChIInChI=1S/C22H26FN5S/c1-24-22(26-12-5-15-29-20-10-8-19(23)9-11-20)27-16-21-25-13-14-28(21)17-18-6-3-2-4-7-18/h2-4,6-11,13-14H,5,12,15-17H2,1H3,(H2,24,26,27)
InChIKeyFZBAUQFLDQFFRC-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.92
Rot. Bonds9

About 1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine

1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine (PubChem CID 111795487) has the molecular formula C22H26FN5S and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
PubChem CID111795487
Molecular FormulaC22H26FN5S
Molecular Weight411.55 g/mol
Exact Mass411.19
IUPAC Name1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCc1nccn1Cc1ccccc1
InChIInChI=1S/C22H26FN5S/c1-24-22(26-12-5-15-29-20-10-8-19(23)9-11-20)27-16-21-25-13-14-28(21)17-18-6-3-2-4-7-18/h2-4,6-11,13-14H,5,12,15-17H2,1H3,(H2,24,26,27)
InChIKeyFZBAUQFLDQFFRC-UHFFFAOYSA-N
XLogP3.92
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.92
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-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111774745
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111310940
1-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111790354
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111311388
1-[(1-benzylimidazol-2-yl)methyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine
CID 111791378
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111311086
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111310950
N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 134039558
1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111794142
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111775918
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224755
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111228267

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine (CID 111795487) is 1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine is C/N=C(/NCCCSc1ccc(F)cc1)NCc1nccn1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The InChIKey is FZBAUQFLDQFFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5S/c1-24-22(26-12-5-15-29-20-10-8-19(23)9-11-20)27-16-21-25-13-14-28(21)17-18-6-3-2-4-7-18/h2-4,6-11,13-14H,5,12,15-17H2,1H3,(H2,24,26,27).
What are the key properties of 1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine has a molecular weight of 411.55 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine is sourced from PubChem (CID 111795487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).