2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H33IN4O3S — CID 110057051

IUPAC2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/CC(=O)N(C)C)NCCc2ccco2)C1.I
InChIInChI=1S/C19H32N4O3S.HI/c1-4-27(25)17-9-5-7-15(13-17)22-19(21-14-18(24)23(2)3)20-11-10-16-8-6-12-26-16;/h6,8,12,15,17H,4-5,7,9-11,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyAUAMYYNQHMNPMZ-UHFFFAOYSA-N
MW524.47 g/mol
LogP2.14
Rot. Bonds8

About 2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110057051) has the molecular formula C19H33IN4O3S and a molecular weight of 524.47 g/mol. Its IUPAC name is 2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110057051
Molecular FormulaC19H33IN4O3S
Molecular Weight524.47 g/mol
Exact Mass524.13
IUPAC Name2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/CC(=O)N(C)C)NCCc2ccco2)C1.I
InChIInChI=1S/C19H32N4O3S.HI/c1-4-27(25)17-9-5-7-15(13-17)22-19(21-14-18(24)23(2)3)20-11-10-16-8-6-12-26-16;/h6,8,12,15,17H,4-5,7,9-11,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyAUAMYYNQHMNPMZ-UHFFFAOYSA-N
XLogP2.14
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 52.14
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'}

Analyze 2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

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Related Compounds

2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110056719
1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110057075
1-(3-ethylsulfinylcyclohexyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine
CID 110057046
2-[[(cyclopent-3-en-1-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110059657
1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110057085
2-[[(cyclopentylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042908
2-[[[2-(furan-2-yl)ethylamino]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907088
2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110061435
2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042950
2-[[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110058225
2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042951
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440958

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110057051) is 2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCS(=O)C1CCCC(N/C(=N/CC(=O)N(C)C)NCCc2ccco2)C1.I.
What is the InChIKey of 2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AUAMYYNQHMNPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S.HI/c1-4-27(25)17-9-5-7-15(13-17)22-19(21-14-18(24)23(2)3)20-11-10-16-8-6-12-26-16;/h6,8,12,15,17H,4-5,7,9-11,13-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 524.47 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110057051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).