1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine

C18H36N4OS — CID 109441169

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(C)CN2CCCC2)C1
InChIInChI=1S/C18H36N4OS/c1-4-24(23)17-9-7-8-16(12-17)21-18(19-3)20-13-15(2)14-22-10-5-6-11-22/h15-17H,4-14H2,1-3H3,(H2,19,20,21)
InChIKeyJLVLCYCSFBCQMJ-UHFFFAOYSA-N
MW356.58 g/mol
LogP1.96
Rot. Bonds7

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 109441169) has the molecular formula C18H36N4OS and a molecular weight of 356.58 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID109441169
Molecular FormulaC18H36N4OS
Molecular Weight356.58 g/mol
Exact Mass356.26
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(C)CN2CCCC2)C1
InChIInChI=1S/C18H36N4OS/c1-4-24(23)17-9-7-8-16(12-17)21-18(19-3)20-13-15(2)14-22-10-5-6-11-22/h15-17H,4-14H2,1-3H3,(H2,19,20,21)
InChIKeyJLVLCYCSFBCQMJ-UHFFFAOYSA-N
XLogP1.96
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438261
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109440201
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide
CID 109439416
1-cyclohexyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 110959056
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437671
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528107
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318645

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (CID 109441169) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCC(C)CN2CCCC2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is JLVLCYCSFBCQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4OS/c1-4-24(23)17-9-7-8-16(12-17)21-18(19-3)20-13-15(2)14-22-10-5-6-11-22/h15-17H,4-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 356.58 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 109441169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).