1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

C20H31BrIN3OS — CID 109438530

IUPAC1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCC/N=C(/NC1CCCC(S(=O)CC)C1)NC1CC1c1ccc(Br)cc1.I
InChIInChI=1S/C20H30BrN3OS.HI/c1-3-22-20(23-16-6-5-7-17(12-16)26(25)4-2)24-19-13-18(19)14-8-10-15(21)11-9-14;/h8-11,16-19H,3-7,12-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyBYILLNUGSFASEH-UHFFFAOYSA-N
MW568.36 g/mol
LogP4.56
Rot. Bonds6

About 1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (PubChem CID 109438530) has the molecular formula C20H31BrIN3OS and a molecular weight of 568.36 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
PubChem CID109438530
Molecular FormulaC20H31BrIN3OS
Molecular Weight568.36 g/mol
Exact Mass567.04
IUPAC Name1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCC/N=C(/NC1CCCC(S(=O)CC)C1)NC1CC1c1ccc(Br)cc1.I
InChIInChI=1S/C20H30BrN3OS.HI/c1-3-22-20(23-16-6-5-7-17(12-16)26(25)4-2)24-19-13-18(19)14-8-10-15(21)11-9-14;/h8-11,16-19H,3-7,12-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyBYILLNUGSFASEH-UHFFFAOYSA-N
XLogP4.56
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.36
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (CID 109438530) is 1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is CC/N=C(/NC1CCCC(S(=O)CC)C1)NC1CC1c1ccc(Br)cc1.I.
What is the InChIKey of 1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The InChIKey is BYILLNUGSFASEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3OS.HI/c1-3-22-20(23-16-6-5-7-17(12-16)26(25)4-2)24-19-13-18(19)14-8-10-15(21)11-9-14;/h8-11,16-19H,3-7,12-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide has a molecular weight of 568.36 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)cyclopropyl]-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 109438530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).