1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine

C21H32N4OS — CID 109436985

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2c[nH]c3cc(C)ccc23)C1
InChIInChI=1S/C21H32N4OS/c1-4-27(26)18-7-5-6-17(13-18)25-21(22-3)23-11-10-16-14-24-20-12-15(2)8-9-19(16)20/h8-9,12,14,17-18,24H,4-7,10-11,13H2,1-3H3,(H2,22,23,25)
InChIKeyZVLVSAPAGWBLCY-UHFFFAOYSA-N
MW388.58 g/mol
LogP3.26
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine (PubChem CID 109436985) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
PubChem CID109436985
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2c[nH]c3cc(C)ccc23)C1
InChIInChI=1S/C21H32N4OS/c1-4-27(26)18-7-5-6-17(13-18)25-21(22-3)23-11-10-16-14-24-20-12-15(2)8-9-19(16)20/h8-9,12,14,17-18,24H,4-7,10-11,13H2,1-3H3,(H2,22,23,25)
InChIKeyZVLVSAPAGWBLCY-UHFFFAOYSA-N
XLogP3.26
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine 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-(3-ethylsulfinylcyclohexyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 109438355
1-(3-ethylsulfinylcyclohexyl)-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 109439447
1-[2-(3,5-dimethylphenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438838
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109439424
1-[(2,4-dimethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441280
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440754
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
CID 109438293
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
CID 109440287
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437714

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine (CID 109436985) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCCc2c[nH]c3cc(C)ccc23)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is ZVLVSAPAGWBLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-4-27(26)18-7-5-6-17(13-18)25-21(22-3)23-11-10-16-14-24-20-12-15(2)8-9-19(16)20/h8-9,12,14,17-18,24H,4-7,10-11,13H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 388.58 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 109436985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).