1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine

C22H31N3OS — CID 109438293

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2ccc3ccccc3c2)C1
InChIInChI=1S/C22H31N3OS/c1-3-27(26)21-10-6-9-20(16-21)25-22(23-2)24-14-13-17-11-12-18-7-4-5-8-19(18)15-17/h4-5,7-8,11-12,15,20-21H,3,6,9-10,13-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyUVHRDLBLDNXDKH-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.63
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine (PubChem CID 109438293) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
PubChem CID109438293
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2ccc3ccccc3c2)C1
InChIInChI=1S/C22H31N3OS/c1-3-27(26)21-10-6-9-20(16-21)25-22(23-2)24-14-13-17-11-12-18-7-4-5-8-19(18)15-17/h4-5,7-8,11-12,15,20-21H,3,6,9-10,13-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyUVHRDLBLDNXDKH-UHFFFAOYSA-N
XLogP3.63
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.63
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'}

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109441134
1-[2-(3,5-dimethylphenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438838
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440754
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-cyclopentyl-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 110990646
methyl 4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109438903
2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109439088
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 109438907
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 109437774
N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109441146

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine (CID 109438293) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCCc2ccc3ccccc3c2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine?
The InChIKey is UVHRDLBLDNXDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-3-27(26)21-10-6-9-20(16-21)25-22(23-2)24-14-13-17-11-12-18-7-4-5-8-19(18)15-17/h4-5,7-8,11-12,15,20-21H,3,6,9-10,13-14,16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine has a molecular weight of 385.58 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine is sourced from PubChem (CID 109438293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).