1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide

C16H25BrIN3O2S — CID 111650145

IUPAC1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)NCC1(c2ccccc2Br)CC1.I
InChIInChI=1S/C16H24BrN3O2S.HI/c1-3-23(21,22)11-10-19-15(18-2)20-12-16(8-9-16)13-6-4-5-7-14(13)17;/h4-7H,3,8-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyVDMWKYXBLYTHLH-UHFFFAOYSA-N
MW530.27 g/mol
LogP2.70
Rot. Bonds7

About 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111650145) has the molecular formula C16H25BrIN3O2S and a molecular weight of 530.27 g/mol. Its IUPAC name is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
PubChem CID111650145
Molecular FormulaC16H25BrIN3O2S
Molecular Weight530.27 g/mol
Exact Mass528.99
IUPAC Name1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)CCN/C(=N\C)NCC1(c2ccccc2Br)CC1.I
InChIInChI=1S/C16H24BrN3O2S.HI/c1-3-23(21,22)11-10-19-15(18-2)20-12-16(8-9-16)13-6-4-5-7-14(13)17;/h4-7H,3,8-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyVDMWKYXBLYTHLH-UHFFFAOYSA-N
XLogP2.70
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.27
LogP ≤ 52.70
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-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111649864
methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111650213
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111650098
ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111650022
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111650167
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111649748
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111649934
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111649827
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111771771
2-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111649882
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111649811
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111649983

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide (CID 111650145) is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide is CCS(=O)(=O)CCN/C(=N\C)NCC1(c2ccccc2Br)CC1.I.
What is the InChIKey of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The InChIKey is VDMWKYXBLYTHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2S.HI/c1-3-23(21,22)11-10-19-15(18-2)20-12-16(8-9-16)13-6-4-5-7-14(13)17;/h4-7H,3,8-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 530.27 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111650145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).