3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide

C11H22N2O2S — CID 114949549

IUPAC3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide
SMILESCC(CN(C)CC1(O)CCOCC1)C(N)=S
InChIInChI=1S/C11H22N2O2S/c1-9(10(12)16)7-13(2)8-11(14)3-5-15-6-4-11/h9,14H,3-8H2,1-2H3,(H2,12,16)
InChIKeyHPEONSVYZIAJCU-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.38
Rot. Bonds5

About 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide

3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide (PubChem CID 114949549) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide
PubChem CID114949549
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide
SMILESCC(CN(C)CC1(O)CCOCC1)C(N)=S
InChIInChI=1S/C11H22N2O2S/c1-9(10(12)16)7-13(2)8-11(14)3-5-15-6-4-11/h9,14H,3-8H2,1-2H3,(H2,12,16)
InChIKeyHPEONSVYZIAJCU-UHFFFAOYSA-N
XLogP0.38
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.38
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-[[[2-(Aminomethyl)-3-methylbutyl]amino]methyl]oxan-4-ol
CID 107442484
1-(Dimethylamino)-2-methyl-3-(oxan-4-ylmethylamino)propan-2-ol
CID 112415228
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-[[Methyl-[2-methyl-3-(propan-2-ylamino)propyl]amino]methyl]oxan-4-ol
CID 113654911
4-[[[3-(Ethylamino)-2,2-dimethylpropyl]-methylamino]methyl]oxan-4-ol
CID 113654995
4-[[[2-(Aminomethyl)-3-methylbutyl]-methylamino]methyl]oxan-4-ol
CID 113960031
2-[2-[Methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide
CID 114266242
2-[2-[4-(1-Hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide
CID 114266252

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide (CID 114949549) is 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide is CC(CN(C)CC1(O)CCOCC1)C(N)=S.
What is the InChIKey of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide?
The InChIKey is HPEONSVYZIAJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-9(10(12)16)7-13(2)8-11(14)3-5-15-6-4-11/h9,14H,3-8H2,1-2H3,(H2,12,16).
What are the key properties of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide?
3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide has a molecular weight of 246.38 g/mol, XLogP of 0.38, 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]-2-methylpropanethioamide is sourced from PubChem (CID 114949549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).