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

C15H31IN4O2S — CID 109439286

IUPAC2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-5-16-15(17-11-14(20)19(3)4)18-12-8-7-9-13(10-12)22(21)6-2;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyFXUOPRWXYUCNTM-UHFFFAOYSA-N
MW458.41 g/mol
LogP1.33
Rot. Bonds6

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

2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 109439286) has the molecular formula C15H31IN4O2S and a molecular weight of 458.41 g/mol. Its IUPAC name is 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID109439286
Molecular FormulaC15H31IN4O2S
Molecular Weight458.41 g/mol
Exact Mass458.12
IUPAC Name2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-5-16-15(17-11-14(20)19(3)4)18-12-8-7-9-13(10-12)22(21)6-2;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyFXUOPRWXYUCNTM-UHFFFAOYSA-N
XLogP1.33
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 51.33
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 109439286) is 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is FXUOPRWXYUCNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S.HI/c1-5-16-15(17-11-14(20)19(3)4)18-12-8-7-9-13(10-12)22(21)6-2;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 109439286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).