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

C15H31IN4OS — CID 110042569

IUPAC2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NC1CCCC(SCC)C1.I
InChIInChI=1S/C15H30N4OS.HI/c1-5-16-15(17-11-14(20)19(3)4)18-12-8-7-9-13(10-12)21-6-2;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyIRHWFLSAUMJQQE-UHFFFAOYSA-N
MW442.41 g/mol
LogP2.31
Rot. Bonds6

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

2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110042569) has the molecular formula C15H31IN4OS and a molecular weight of 442.41 g/mol. Its IUPAC name is 2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110042569
Molecular FormulaC15H31IN4OS
Molecular Weight442.41 g/mol
Exact Mass442.13
IUPAC Name2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NC1CCCC(SCC)C1.I
InChIInChI=1S/C15H30N4OS.HI/c1-5-16-15(17-11-14(20)19(3)4)18-12-8-7-9-13(10-12)21-6-2;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyIRHWFLSAUMJQQE-UHFFFAOYSA-N
XLogP2.31
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 52.31
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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Related Compounds

2-[[[(3-ethylsulfanylcyclohexyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042583
2-[[butylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042558
2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042587
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042592
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042577
2-[[ethylamino-[(3-ethylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041706
2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110056719
2-[[(2-methoxyethylamino)-[(3-methylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041818
2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038646
2-[[ethylamino-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049869
2-[[[(2-cyclohexylcyclopropyl)amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111775775
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110042569) is 2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NC1CCCC(SCC)C1.I.
What is the InChIKey of 2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is IRHWFLSAUMJQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4OS.HI/c1-5-16-15(17-11-14(20)19(3)4)18-12-8-7-9-13(10-12)21-6-2;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 442.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110042569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).