1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

C18H29BrIN3O2S — CID 111522115

IUPAC1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)NCC1(c2cccc(Br)c2)CCCCC1.I
InChIInChI=1S/C18H28BrN3O2S.HI/c1-20-17(21-11-12-25(2,23)24)22-14-18(9-4-3-5-10-18)15-7-6-8-16(19)13-15;/h6-8,13H,3-5,9-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyQTVPRWMOVZQOIO-UHFFFAOYSA-N
MW558.32 g/mol
LogP3.48
Rot. Bonds6

About 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111522115) has the molecular formula C18H29BrIN3O2S and a molecular weight of 558.32 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID111522115
Molecular FormulaC18H29BrIN3O2S
Molecular Weight558.32 g/mol
Exact Mass557.02
IUPAC Name1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)NCC1(c2cccc(Br)c2)CCCCC1.I
InChIInChI=1S/C18H28BrN3O2S.HI/c1-20-17(21-11-12-25(2,23)24)22-14-18(9-4-3-5-10-18)15-7-6-8-16(19)13-15;/h6-8,13H,3-5,9-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyQTVPRWMOVZQOIO-UHFFFAOYSA-N
XLogP3.48
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.32
LogP ≤ 53.48
H-Bond Donors ≤ 52
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-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942914
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472605
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111671418
N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111572573
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111671461
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111572597
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111572799
1-[2-(benzenesulfonyl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638807
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide
CID 111986700
1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763388
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide
CID 111639927
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638625

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 111522115) is 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is C/N=C(\NCCS(C)(=O)=O)NCC1(c2cccc(Br)c2)CCCCC1.I.
What is the InChIKey of 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is QTVPRWMOVZQOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O2S.HI/c1-20-17(21-11-12-25(2,23)24)22-14-18(9-4-3-5-10-18)15-7-6-8-16(19)13-15;/h6-8,13H,3-5,9-12,14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 558.32 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111522115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).