1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine

C20H24FN5S — CID 111311388

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NCc1nc2ccccc2n1C
InChIInChI=1S/C20H24FN5S/c1-22-20(23-12-5-13-27-16-10-8-15(21)9-11-16)24-14-19-25-17-6-3-4-7-18(17)26(19)2/h3-4,6-11H,5,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyYJCXYIWSZXQEOL-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.56
Rot. Bonds7

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine (PubChem CID 111311388) has the molecular formula C20H24FN5S and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
PubChem CID111311388
Molecular FormulaC20H24FN5S
Molecular Weight385.51 g/mol
Exact Mass385.17
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NCc1nc2ccccc2n1C
InChIInChI=1S/C20H24FN5S/c1-22-20(23-12-5-13-27-16-10-8-15(21)9-11-16)24-14-19-25-17-6-3-4-7-18(17)26(19)2/h3-4,6-11H,5,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyYJCXYIWSZXQEOL-UHFFFAOYSA-N
XLogP3.56
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.56
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-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 110975947
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111310950
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227832
1-(2-ethoxyethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111894195
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006200
1-[(1-benzylimidazol-2-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795487
1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110954297
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111311086
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111248391
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111774745
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111217547
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111011147

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine (CID 111311388) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine is C/N=C(\NCCCSc1ccc(F)cc1)NCc1nc2ccccc2n1C.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The InChIKey is YJCXYIWSZXQEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5S/c1-22-20(23-12-5-13-27-16-10-8-15(21)9-11-16)24-14-19-25-17-6-3-4-7-18(17)26(19)2/h3-4,6-11H,5,12-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine has a molecular weight of 385.51 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111311388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).