4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide

C11H22N2O2S — CID 114949550

IUPAC4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide
SMILESCN(CCCC(N)=S)CC1(O)CCOCC1
InChIInChI=1S/C11H22N2O2S/c1-13(6-2-3-10(12)16)9-11(14)4-7-15-8-5-11/h14H,2-9H2,1H3,(H2,12,16)
InChIKeyGJFOXXLKGMSCJT-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.53
Rot. Bonds6

About 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide

4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide (PubChem CID 114949550) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide.

Molecular Properties

Compound Name4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide
PubChem CID114949550
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide
SMILESCN(CCCC(N)=S)CC1(O)CCOCC1
InChIInChI=1S/C11H22N2O2S/c1-13(6-2-3-10(12)16)9-11(14)4-7-15-8-5-11/h14H,2-9H2,1H3,(H2,12,16)
InChIKeyGJFOXXLKGMSCJT-UHFFFAOYSA-N
XLogP0.53
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.53
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-Amino-3-ethoxybutyl)-methylamino]methyl]oxan-4-ol
CID 113654485
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)-3-methylbutyl]-methylamino]methyl]oxan-4-ol
CID 113960031
4-[[2-(1-Aminopropan-2-yloxy)ethyl-methylamino]methyl]oxan-4-ol
CID 114266086
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 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide?
The IUPAC name of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide (CID 114949550) is 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide.
What is the SMILES notation for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide?
The canonical SMILES for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide is CN(CCCC(N)=S)CC1(O)CCOCC1.
What is the InChIKey of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide?
The InChIKey is GJFOXXLKGMSCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-13(6-2-3-10(12)16)9-11(14)4-7-15-8-5-11/h14H,2-9H2,1H3,(H2,12,16).
What are the key properties of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide?
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide has a molecular weight of 246.38 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide is sourced from PubChem (CID 114949550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).