1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

C13H19BrIN3O2S — CID 111759282

IUPAC1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCS(=O)(=O)c1ccc(Br)cc1.I
InChIInChI=1S/C13H18BrN3O2S.HI/c1-3-8-16-13(15-2)17-9-10-20(18,19)12-6-4-11(14)5-7-12;/h3-7H,1,8-10H2,2H3,(H2,15,16,17);1H
InChIKeyIQKSDMPNMGSYPB-UHFFFAOYSA-N
MW488.19 g/mol
LogP2.19
Rot. Bonds6

About 1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111759282) has the molecular formula C13H19BrIN3O2S and a molecular weight of 488.19 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID111759282
Molecular FormulaC13H19BrIN3O2S
Molecular Weight488.19 g/mol
Exact Mass486.94
IUPAC Name1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCS(=O)(=O)c1ccc(Br)cc1.I
InChIInChI=1S/C13H18BrN3O2S.HI/c1-3-8-16-13(15-2)17-9-10-20(18,19)12-6-4-11(14)5-7-12;/h3-7H,1,8-10H2,2H3,(H2,15,16,17);1H
InChIKeyIQKSDMPNMGSYPB-UHFFFAOYSA-N
XLogP2.19
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.19
LogP ≤ 52.19
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine
CID 111758626
1-[2-(4-bromophenyl)sulfonylethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111768260
1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111763793
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine
CID 110980050
1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110983285
N-(5-bromo-2-methylphenyl)-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981730
1-[2-(4-bromophenyl)sulfonylethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111761911
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982055
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
2-(4-bromophenyl)sulfonyl-N-methylethanamine
CID 60641137
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372494
1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide
CID 111010990

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 111759282) is 1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCCS(=O)(=O)c1ccc(Br)cc1.I.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is IQKSDMPNMGSYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2S.HI/c1-3-8-16-13(15-2)17-9-10-20(18,19)12-6-4-11(14)5-7-12;/h3-7H,1,8-10H2,2H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 488.19 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111759282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).