1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine

C15H31N3O3S2 — CID 109437433

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(C)(C)S(C)(=O)=O)C1
InChIInChI=1S/C15H31N3O3S2/c1-6-22(19)13-9-7-8-12(10-13)18-14(16-4)17-11-15(2,3)23(5,20)21/h12-13H,6-11H2,1-5H3,(H2,16,17,18)
InChIKeyPHCIVAXXFAWFIT-UHFFFAOYSA-N
MW365.57 g/mol
LogP1.05
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine (PubChem CID 109437433) has the molecular formula C15H31N3O3S2 and a molecular weight of 365.57 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
PubChem CID109437433
Molecular FormulaC15H31N3O3S2
Molecular Weight365.57 g/mol
Exact Mass365.18
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(C)(C)S(C)(=O)=O)C1
InChIInChI=1S/C15H31N3O3S2/c1-6-22(19)13-9-7-8-12(10-13)18-14(16-4)17-11-15(2,3)23(5,20)21/h12-13H,6-11H2,1-5H3,(H2,16,17,18)
InChIKeyPHCIVAXXFAWFIT-UHFFFAOYSA-N
XLogP1.05
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 51.05
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'}

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine
CID 109437749
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 109440050
1-cyclohexyl-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966589
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-[(4-ethylcyclohexyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440066
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine
CID 109440215
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-[2-(2-bromophenyl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109441057
1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine (CID 109437433) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCC(C)(C)S(C)(=O)=O)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
The InChIKey is PHCIVAXXFAWFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3S2/c1-6-22(19)13-9-7-8-12(10-13)18-14(16-4)17-11-15(2,3)23(5,20)21/h12-13H,6-11H2,1-5H3,(H2,16,17,18).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine has a molecular weight of 365.57 g/mol, XLogP of 1.05, 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-methyl-2-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 109437433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).