2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine

C21H27N3O2S2 — CID 111557360

IUPAC2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C21H27N3O2S2/c1-22-20(23-14-17-8-10-18(11-9-17)15-28(2,25)26)24-16-21(12-13-21)27-19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3,(H2,22,23,24)
InChIKeyVZEYOOWWICTSLT-UHFFFAOYSA-N
MW417.60 g/mol
LogP3.22
Rot. Bonds8

About 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine

2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (PubChem CID 111557360) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
PubChem CID111557360
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC Name2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C21H27N3O2S2/c1-22-20(23-14-17-8-10-18(11-9-17)15-28(2,25)26)24-16-21(12-13-21)27-19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3,(H2,22,23,24)
InChIKeyVZEYOOWWICTSLT-UHFFFAOYSA-N
XLogP3.22
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111557048
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557721
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557271
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557790
N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111557028
1,2-dimethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine
CID 111112058
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557376
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557378
1-(3,3-diphenylpropyl)-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233814
1-[2-(diethylamino)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557715
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111361845
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557469

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (CID 111557360) is 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is C/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)NCC1(Sc2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The InChIKey is VZEYOOWWICTSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-22-20(23-14-17-8-10-18(11-9-17)15-28(2,25)26)24-16-21(12-13-21)27-19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine has a molecular weight of 417.60 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111557360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).