1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

C15H28IN5OS — CID 109438248

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCn2cccn2)C1.I
InChIInChI=1S/C15H27N5OS.HI/c1-3-22(21)14-7-4-6-13(12-14)19-15(16-2)17-9-11-20-10-5-8-18-20;/h5,8,10,13-14H,3-4,6-7,9,11-12H2,1-2H3,(H2,16,17,19);1H
InChIKeyGXDPGCYNBBOJIK-UHFFFAOYSA-N
MW453.39 g/mol
LogP1.75
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 109438248) has the molecular formula C15H28IN5OS and a molecular weight of 453.39 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID109438248
Molecular FormulaC15H28IN5OS
Molecular Weight453.39 g/mol
Exact Mass453.11
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCn2cccn2)C1.I
InChIInChI=1S/C15H27N5OS.HI/c1-3-22(21)14-7-4-6-13(12-14)19-15(16-2)17-9-11-20-10-5-8-18-20;/h5,8,10,13-14H,3-4,6-7,9,11-12H2,1-2H3,(H2,16,17,19);1H
InChIKeyGXDPGCYNBBOJIK-UHFFFAOYSA-N
XLogP1.75
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109440098
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 109441190
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109441183
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109441153
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109440028
1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438148
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 109438248) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCn2cccn2)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is GXDPGCYNBBOJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5OS.HI/c1-3-22(21)14-7-4-6-13(12-14)19-15(16-2)17-9-11-20-10-5-8-18-20;/h5,8,10,13-14H,3-4,6-7,9,11-12H2,1-2H3,(H2,16,17,19);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 453.39 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109438248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).