2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide

C9H18N2O2S — CID 114949542

IUPAC2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide
SMILESCN(CC(N)=S)CC1(O)CCOCC1
InChIInChI=1S/C9H18N2O2S/c1-11(6-8(10)14)7-9(12)2-4-13-5-3-9/h12H,2-7H2,1H3,(H2,10,14)
InChIKeyOJGACLSYDYXQHA-UHFFFAOYSA-N
MW218.32 g/mol
LogP-0.25
Rot. Bonds4

About 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide

2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide (PubChem CID 114949542) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide
PubChem CID114949542
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide
SMILESCN(CC(N)=S)CC1(O)CCOCC1
InChIInChI=1S/C9H18N2O2S/c1-11(6-8(10)14)7-9(12)2-4-13-5-3-9/h12H,2-7H2,1H3,(H2,10,14)
InChIKeyOJGACLSYDYXQHA-UHFFFAOYSA-N
XLogP-0.25
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,3,3-Trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide
CID 103368843
4-[[2-(Dimethylamino)ethylamino]methyl]oxan-4-ol
CID 81130457
4-[[2-(Diethylamino)ethylamino]methyl]oxan-4-ol
CID 81131230
4-[(4-Hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanethioamide
CID 113654622
4-[[2-(Tert-butylamino)ethyl-methylamino]methyl]oxan-4-ol
CID 113654912
4-[[2-(Diethylamino)ethyl-methylamino]methyl]oxan-4-ol
CID 113654930
4-[[2-Aminoethyl(methyl)amino]methyl]oxan-4-ol
CID 114948482
4-[[(1-Amino-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-ol
CID 114948513
4-[[1-Aminobutan-2-yl(methyl)amino]methyl]oxan-4-ol
CID 114948560
4-[[5-Aminopentyl(methyl)amino]methyl]oxan-4-ol
CID 114948569
4-[[4-Aminobutyl(methyl)amino]methyl]oxan-4-ol
CID 114948570
4-[[1-Aminopropan-2-yl(methyl)amino]methyl]oxan-4-ol
CID 114948571

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide?
The IUPAC name of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide (CID 114949542) is 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide.
What is the SMILES notation for 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide?
The canonical SMILES for 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide is CN(CC(N)=S)CC1(O)CCOCC1.
What is the InChIKey of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide?
The InChIKey is OJGACLSYDYXQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-11(6-8(10)14)7-9(12)2-4-13-5-3-9/h12H,2-7H2,1H3,(H2,10,14).
What are the key properties of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide?
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide has a molecular weight of 218.32 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide is sourced from PubChem (CID 114949542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).