1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine

C20H28N4OS — CID 109436929

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cccc3cccnc23)C1
InChIInChI=1S/C20H28N4OS/c1-3-26(25)18-11-5-10-17(13-18)24-20(21-2)23-14-16-8-4-7-15-9-6-12-22-19(15)16/h4,6-9,12,17-18H,3,5,10-11,13-14H2,1-2H3,(H2,21,23,24)
InChIKeySPGDUNJIFQRZAJ-UHFFFAOYSA-N
MW372.54 g/mol
LogP2.98
Rot. Bonds5

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine (PubChem CID 109436929) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
PubChem CID109436929
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cccc3cccnc23)C1
InChIInChI=1S/C20H28N4OS/c1-3-26(25)18-11-5-10-17(13-18)24-20(21-2)23-14-16-8-4-7-15-9-6-12-22-19(15)16/h4,6-9,12,17-18H,3,5,10-11,13-14H2,1-2H3,(H2,21,23,24)
InChIKeySPGDUNJIFQRZAJ-UHFFFAOYSA-N
XLogP2.98
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.98
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-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine
CID 109437949
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 109437948
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 109438459
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109440098
1-(3-ethylsulfinylcyclohexyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109437024
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109438271
1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439503
1-[(2,4-dimethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441280
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437492
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109437532

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine (CID 109436929) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCc2cccc3cccnc23)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine?
The InChIKey is SPGDUNJIFQRZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-3-26(25)18-11-5-10-17(13-18)24-20(21-2)23-14-16-8-4-7-15-9-6-12-22-19(15)16/h4,6-9,12,17-18H,3,5,10-11,13-14H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine has a molecular weight of 372.54 g/mol, XLogP of 2.98, 5 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-(quinolin-8-ylmethyl)guanidine is sourced from PubChem (CID 109436929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).