1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine

C18H28N4O3S — CID 109438587

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C18H28N4O3S/c1-3-19-18(20-13-14-8-5-6-11-17(14)22(23)24)21-15-9-7-10-16(12-15)26(25)4-2/h5-6,8,11,15-16H,3-4,7,9-10,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyYANACPQVQFAACH-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.73
Rot. Bonds7

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine (PubChem CID 109438587) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine
PubChem CID109438587
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C18H28N4O3S/c1-3-19-18(20-13-14-8-5-6-11-17(14)22(23)24)21-15-9-7-10-16(12-15)26(25)4-2/h5-6,8,11,15-16H,3-4,7,9-10,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyYANACPQVQFAACH-UHFFFAOYSA-N
XLogP2.73
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.73
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109441344
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109438585
1-ethyl-3-(2-methylcyclopropyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111961522
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine
CID 109439833
N-ethyl-4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 109441047
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109437999
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine
CID 109437145
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109437998

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine (CID 109438587) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is YANACPQVQFAACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-3-19-18(20-13-14-8-5-6-11-17(14)22(23)24)21-15-9-7-10-16(12-15)26(25)4-2/h5-6,8,11,15-16H,3-4,7,9-10,12-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 380.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 109438587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).