2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine

C21H27N5S — CID 111352602

IUPAC2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc(SC)cc1
InChIInChI=1S/C21H27N5S/c1-16-25-19-7-4-5-8-20(19)26(16)14-6-13-23-21(22-2)24-15-17-9-11-18(27-3)12-10-17/h4-5,7-12H,6,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyBJXOYULALYMECD-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.82
Rot. Bonds7

About 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine (PubChem CID 111352602) has the molecular formula C21H27N5S and a molecular weight of 381.55 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
PubChem CID111352602
Molecular FormulaC21H27N5S
Molecular Weight381.55 g/mol
Exact Mass381.20
IUPAC Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc(SC)cc1
InChIInChI=1S/C21H27N5S/c1-16-25-19-7-4-5-8-20(19)26(16)14-6-13-23-21(22-2)24-15-17-9-11-18(27-3)12-10-17/h4-5,7-12H,6,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyBJXOYULALYMECD-UHFFFAOYSA-N
XLogP3.82
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.82
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-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352692
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796503
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111352350
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245028
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352825
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111131144
1-[4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111353234
N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111352191
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111351804
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111844439
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352544
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111352916

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine (CID 111352602) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccc(SC)cc1.
What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The InChIKey is BJXOYULALYMECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5S/c1-16-25-19-7-4-5-8-20(19)26(16)14-6-13-23-21(22-2)24-15-17-9-11-18(27-3)12-10-17/h4-5,7-12H,6,13-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine?
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine has a molecular weight of 381.55 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine is sourced from PubChem (CID 111352602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).