1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

C20H37IN4O2S — CID 109439680

IUPAC1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NC1CCCC(S(=O)CC)C1)c1ccco1.I
InChIInChI=1S/C20H36N4O2S.HI/c1-5-24(6-2)18(19-12-9-13-26-19)15-22-20(21-4)23-16-10-8-11-17(14-16)27(25)7-3;/h9,12-13,16-18H,5-8,10-11,14-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyHYRJUZFVCXPPNH-UHFFFAOYSA-N
MW524.51 g/mol
LogP3.53
Rot. Bonds9

About 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (PubChem CID 109439680) has the molecular formula C20H37IN4O2S and a molecular weight of 524.51 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
PubChem CID109439680
Molecular FormulaC20H37IN4O2S
Molecular Weight524.51 g/mol
Exact Mass524.17
IUPAC Name1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NC1CCCC(S(=O)CC)C1)c1ccco1.I
InChIInChI=1S/C20H36N4O2S.HI/c1-5-24(6-2)18(19-12-9-13-26-19)15-22-20(21-4)23-16-10-8-11-17(14-16)27(25)7-3;/h9,12-13,16-18H,5-8,10-11,14-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyHYRJUZFVCXPPNH-UHFFFAOYSA-N
XLogP3.53
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 53.53
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436953
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440958
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 109437020
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 109438733
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161
1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 109440566
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111016865
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (CID 109439680) is 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is CCN(CC)C(CN/C(=N\C)NC1CCCC(S(=O)CC)C1)c1ccco1.I.
What is the InChIKey of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The InChIKey is HYRJUZFVCXPPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2S.HI/c1-5-24(6-2)18(19-12-9-13-26-19)15-22-20(21-4)23-16-10-8-11-17(14-16)27(25)7-3;/h9,12-13,16-18H,5-8,10-11,14-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide has a molecular weight of 524.51 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109439680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).