1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

C21H34IN3O3S — CID 109440194

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(C)(C)c2ccc3c(c2)OCO3)C1.I
InChIInChI=1S/C21H33N3O3S.HI/c1-5-28(25)17-8-6-7-16(12-17)24-20(22-4)23-13-21(2,3)15-9-10-18-19(11-15)27-14-26-18;/h9-11,16-17H,5-8,12-14H2,1-4H3,(H2,22,23,24);1H
InChIKeySWTSEOIIRLMXRM-UHFFFAOYSA-N
MW535.49 g/mol
LogP3.56
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (PubChem CID 109440194) has the molecular formula C21H34IN3O3S and a molecular weight of 535.49 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
PubChem CID109440194
Molecular FormulaC21H34IN3O3S
Molecular Weight535.49 g/mol
Exact Mass535.14
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(C)(C)c2ccc3c(c2)OCO3)C1.I
InChIInChI=1S/C21H33N3O3S.HI/c1-5-28(25)17-8-6-7-16(12-17)24-20(22-4)23-13-21(2,3)15-9-10-18-19(11-15)27-14-26-18;/h9-11,16-17H,5-8,12-14H2,1-4H3,(H2,22,23,24);1H
InChIKeySWTSEOIIRLMXRM-UHFFFAOYSA-N
XLogP3.56
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.49
LogP ≤ 53.56
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'}

Analyze 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529482
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine
CID 109440215
1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109441057
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109437433
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440513
1-[(2,4-dimethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441280
1-[2-(3,5-dimethylphenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438838
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142490
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109439424
1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439503

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (CID 109440194) is 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCC(C)(C)c2ccc3c(c2)OCO3)C1.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The InChIKey is SWTSEOIIRLMXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S.HI/c1-5-28(25)17-8-6-7-16(12-17)24-20(22-4)23-13-21(2,3)15-9-10-18-19(11-15)27-14-26-18;/h9-11,16-17H,5-8,12-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide has a molecular weight of 535.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109440194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).