3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide

C10H20N2O2S — CID 114949553

IUPAC3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide
SMILESCN(CCC(N)=S)CC1(O)CCOCC1
InChIInChI=1S/C10H20N2O2S/c1-12(5-2-9(11)15)8-10(13)3-6-14-7-4-10/h13H,2-8H2,1H3,(H2,11,15)
InChIKeyKHARVZQEXSZSPU-UHFFFAOYSA-N
MW232.35 g/mol
LogP0.14
Rot. Bonds5

About 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide

3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide (PubChem CID 114949553) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide.

Molecular Properties

Compound Name3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide
PubChem CID114949553
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide
SMILESCN(CCC(N)=S)CC1(O)CCOCC1
InChIInChI=1S/C10H20N2O2S/c1-12(5-2-9(11)15)8-10(13)3-6-14-7-4-10/h13H,2-8H2,1H3,(H2,11,15)
InChIKeyKHARVZQEXSZSPU-UHFFFAOYSA-N
XLogP0.14
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.14
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
3-[2-Methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide
CID 63285587
4-[[[3-(Dimethylamino)-2-hydroxypropyl]amino]methyl]oxan-4-ol
CID 81130371
4-[[[3-(Diethylamino)-2-hydroxypropyl]amino]methyl]oxan-4-ol
CID 81131062
4-[[(3-Amino-2-ethoxypropyl)-methylamino]methyl]oxan-4-ol
CID 113654486
4-[(4-Hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanethioamide
CID 113654622
4-[[[3-(Ethylamino)-2-methylpropyl]-methylamino]methyl]oxan-4-ol
CID 113654910
4-[[[3-(Ethylamino)-2,2-dimethylpropyl]-methylamino]methyl]oxan-4-ol
CID 113654995
4-[[[2-(Aminomethyl)-2-methylbutyl]-methylamino]methyl]oxan-4-ol
CID 113654997
4-[[[2-(Aminomethyl)-2-ethylbutyl]-methylamino]methyl]oxan-4-ol
CID 113654999
4-[[[2-(Aminomethyl)-3-methylbutyl]-methylamino]methyl]oxan-4-ol
CID 113960031
4-[[2-(1-Aminopropan-2-yloxy)ethyl-methylamino]methyl]oxan-4-ol
CID 114266086

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide?
The IUPAC name of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide (CID 114949553) is 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide.
What is the SMILES notation for 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide?
The canonical SMILES for 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide is CN(CCC(N)=S)CC1(O)CCOCC1.
What is the InChIKey of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide?
The InChIKey is KHARVZQEXSZSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-12(5-2-9(11)15)8-10(13)3-6-14-7-4-10/h13H,2-8H2,1H3,(H2,11,15).
What are the key properties of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide?
3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide has a molecular weight of 232.35 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanethioamide is sourced from PubChem (CID 114949553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).