2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C15H29IN4OS — CID 110046963

IUPAC2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCSCCN/C(=N\CC(=O)N(C)C)N1CCC2(CCC2)C1.I
InChIInChI=1S/C15H28N4OS.HI/c1-18(2)13(20)11-17-14(16-8-10-21-3)19-9-7-15(12-19)5-4-6-15;/h4-12H2,1-3H3,(H,16,17);1H
InChIKeyBDFUQVAUWGYUGX-UHFFFAOYSA-N
MW440.40 g/mol
LogP1.88
Rot. Bonds5

About 2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110046963) has the molecular formula C15H29IN4OS and a molecular weight of 440.40 g/mol. Its IUPAC name is 2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110046963
Molecular FormulaC15H29IN4OS
Molecular Weight440.40 g/mol
Exact Mass440.11
IUPAC Name2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCSCCN/C(=N\CC(=O)N(C)C)N1CCC2(CCC2)C1.I
InChIInChI=1S/C15H28N4OS.HI/c1-18(2)13(20)11-17-14(16-8-10-21-3)19-9-7-15(12-19)5-4-6-15;/h4-12H2,1-3H3,(H,16,17);1H
InChIKeyBDFUQVAUWGYUGX-UHFFFAOYSA-N
XLogP1.88
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046964
2-[[2-azaspiro[4.5]decan-2-yl-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041963
2-[[6-azaspiro[3.4]octan-6-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046932
2-[[6-azaspiro[3.4]octan-6-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046960
2-[[2-azaspiro[4.5]decan-2-yl-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111744356
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylsulfanylethyl)carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044504
2-[[6-azaspiro[3.4]octan-6-yl-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046950
2-[[2-azaspiro[4.5]decan-2-yl-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041968
2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119145369
2-[[[4-(3-methoxypropoxy)piperidin-1-yl]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044016
2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044406
N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110044340

Frequently Asked Questions

What is the IUPAC name of 2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110046963) is 2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CSCCN/C(=N\CC(=O)N(C)C)N1CCC2(CCC2)C1.I.
What is the InChIKey of 2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is BDFUQVAUWGYUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4OS.HI/c1-18(2)13(20)11-17-14(16-8-10-21-3)19-9-7-15(12-19)5-4-6-15;/h4-12H2,1-3H3,(H,16,17);1H.
What are the key properties of 2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 440.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-azaspiro[3.4]octan-6-yl-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110046963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).