1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H25BrIN3O2S — CID 111276220

IUPAC1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C19H24BrN3O2S.HI/c1-21-19(23(2)13-17-6-4-5-7-18(17)20)22-12-15-8-10-16(11-9-15)14-26(3,24)25;/h4-11H,12-14H2,1-3H3,(H,21,22);1H
InChIKeyKCGCUOSZONEJOM-UHFFFAOYSA-N
MW566.30 g/mol
LogP3.82
Rot. Bonds6

About 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111276220) has the molecular formula C19H25BrIN3O2S and a molecular weight of 566.30 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111276220
Molecular FormulaC19H25BrIN3O2S
Molecular Weight566.30 g/mol
Exact Mass564.99
IUPAC Name1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C19H24BrN3O2S.HI/c1-21-19(23(2)13-17-6-4-5-7-18(17)20)22-12-15-8-10-16(11-9-15)14-26(3,24)25;/h4-11H,12-14H2,1-3H3,(H,21,22);1H
InChIKeyKCGCUOSZONEJOM-UHFFFAOYSA-N
XLogP3.82
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111276045
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111286132
1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111276322
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide
CID 119131411
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111294507
3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111276175
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111276237
1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine
CID 111274169
3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111276242
3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine
CID 111276247
1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111292852
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111275806

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111276220) is 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(CS(C)(=O)=O)cc1)N(C)Cc1ccccc1Br.I.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KCGCUOSZONEJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2S.HI/c1-21-19(23(2)13-17-6-4-5-7-18(17)20)22-12-15-8-10-16(11-9-15)14-26(3,24)25;/h4-11H,12-14H2,1-3H3,(H,21,22);1H.
What are the key properties of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 566.30 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111276220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).