1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine

C21H35N3OS — CID 109440215

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(C)(C)c2ccccc2C)C1
InChIInChI=1S/C21H35N3OS/c1-6-26(25)18-12-9-11-17(14-18)24-20(22-5)23-15-21(3,4)19-13-8-7-10-16(19)2/h7-8,10,13,17-18H,6,9,11-12,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyLHQQQUYIQYJSTK-UHFFFAOYSA-N
MW377.60 g/mol
LogP3.52
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine (PubChem CID 109440215) has the molecular formula C21H35N3OS and a molecular weight of 377.60 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine
PubChem CID109440215
Molecular FormulaC21H35N3OS
Molecular Weight377.60 g/mol
Exact Mass377.25
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(C)(C)c2ccccc2C)C1
InChIInChI=1S/C21H35N3OS/c1-6-26(25)18-12-9-11-17(14-18)24-20(22-5)23-15-21(3,4)19-13-8-7-10-16(19)2/h7-8,10,13,17-18H,6,9,11-12,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyLHQQQUYIQYJSTK-UHFFFAOYSA-N
XLogP3.52
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 53.52
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-[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
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437714
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440194
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 109437595
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161
1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440539
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 109437020

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine (CID 109440215) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCC(C)(C)c2ccccc2C)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine?
The InChIKey is LHQQQUYIQYJSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3OS/c1-6-26(25)18-12-9-11-17(14-18)24-20(22-5)23-15-21(3,4)19-13-8-7-10-16(19)2/h7-8,10,13,17-18H,6,9,11-12,14-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine has a molecular weight of 377.60 g/mol, XLogP of 3.52, 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-methyl-2-(2-methylphenyl)propyl]guanidine is sourced from PubChem (CID 109440215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).