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

C17H35IN4OS — CID 110042587

IUPAC2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCSC1CCCC(N/C(=N/CC(=O)N(C)C)NC(C)CC)C1.I
InChIInChI=1S/C17H34N4OS.HI/c1-6-13(3)19-17(18-12-16(22)21(4)5)20-14-9-8-10-15(11-14)23-7-2;/h13-15H,6-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyYQGAHSUEGLVDFT-UHFFFAOYSA-N
MW470.47 g/mol
LogP3.09
Rot. Bonds7

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

2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110042587) has the molecular formula C17H35IN4OS and a molecular weight of 470.47 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110042587
Molecular FormulaC17H35IN4OS
Molecular Weight470.47 g/mol
Exact Mass470.16
IUPAC Name2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCSC1CCCC(N/C(=N/CC(=O)N(C)C)NC(C)CC)C1.I
InChIInChI=1S/C17H34N4OS.HI/c1-6-13(3)19-17(18-12-16(22)21(4)5)20-14-9-8-10-15(11-14)23-7-2;/h13-15H,6-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyYQGAHSUEGLVDFT-UHFFFAOYSA-N
XLogP3.09
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.09
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'}

Analyze 2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

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Related Compounds

2-[[(butan-2-ylamino)-[(3-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039577
2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042569
2-[[(butan-2-ylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110038687
2-[[(butan-2-ylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115450
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)-[(1-cyclopentylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039430
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042592
2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545230
2-[[(butan-2-ylamino)-(cyclopent-3-en-1-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047238
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042577
N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041791

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110042587) is 2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCSC1CCCC(N/C(=N/CC(=O)N(C)C)NC(C)CC)C1.I.
What is the InChIKey of 2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is YQGAHSUEGLVDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4OS.HI/c1-6-13(3)19-17(18-12-16(22)21(4)5)20-14-9-8-10-15(11-14)23-7-2;/h13-15H,6-12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 470.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110042587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).