N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide

C16H31IN4O2S2 — CID 110048486

IUPACN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NC1CCOC2(CCSC2)C1.I
InChIInChI=1S/C16H30N4O2S2.HI/c1-20(2)14(21)11-18-15(17-6-9-23-3)19-13-4-7-22-16(10-13)5-8-24-12-16;/h13H,4-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyUXBKUMQKVVNPLN-UHFFFAOYSA-N
MW502.49 g/mol
LogP1.65
Rot. Bonds6

About N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110048486) has the molecular formula C16H31IN4O2S2 and a molecular weight of 502.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110048486
Molecular FormulaC16H31IN4O2S2
Molecular Weight502.49 g/mol
Exact Mass502.09
IUPAC NameN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NC1CCOC2(CCSC2)C1.I
InChIInChI=1S/C16H30N4O2S2.HI/c1-20(2)14(21)11-18-15(17-6-9-23-3)19-13-4-7-22-16(10-13)5-8-24-12-16;/h13H,4-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyUXBKUMQKVVNPLN-UHFFFAOYSA-N
XLogP1.65
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110060499
2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048442
2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048355
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048439
N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 110048374
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038930
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(4-propylcyclohexyl)amino]methylidene]amino]acetamide
CID 110040397
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111907240
2-[[(cyclopentylamino)-(6-methylsulfanylhexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033795
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111907282
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide
CID 110047540
1,1-dimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hydrazine
CID 83015202

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide (CID 110048486) is N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide is CSCCN/C(=N\CC(=O)N(C)C)NC1CCOC2(CCSC2)C1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is UXBKUMQKVVNPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2S2.HI/c1-20(2)14(21)11-18-15(17-6-9-23-3)19-13-4-7-22-16(10-13)5-8-24-12-16;/h13H,4-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110048486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).