5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide

C12H24N2O2S — CID 114949546

IUPAC5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide
SMILESCN(CCCCC(N)=S)CC1(O)CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-14(7-3-2-4-11(13)17)10-12(15)5-8-16-9-6-12/h15H,2-10H2,1H3,(H2,13,17)
InChIKeyVRTABIYHQXYLCV-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.92
Rot. Bonds7

About 5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide

5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide (PubChem CID 114949546) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide.

Molecular Properties

Compound Name5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide
PubChem CID114949546
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide
SMILESCN(CCCCC(N)=S)CC1(O)CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-14(7-3-2-4-11(13)17)10-12(15)5-8-16-9-6-12/h15H,2-10H2,1H3,(H2,13,17)
InChIKeyVRTABIYHQXYLCV-UHFFFAOYSA-N
XLogP0.92
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,3-Trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide
CID 103368843
4-[(4-Hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanethioamide
CID 113654622
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
4-[[2-Aminoethyl(methyl)amino]methyl]oxan-4-ol
CID 114948482
4-[[5-Aminopentyl(methyl)amino]methyl]oxan-4-ol
CID 114948569
4-[[4-Aminobutyl(methyl)amino]methyl]oxan-4-ol
CID 114948570
4-[[1-Aminopentan-3-yl(methyl)amino]methyl]oxan-4-ol
CID 114948578
4-[[3-Aminopropyl(methyl)amino]methyl]oxan-4-ol
CID 114948582
4-[[(3-Amino-2-methylpropyl)-methylamino]methyl]oxan-4-ol
CID 114948584
2-[(4-Hydroxyoxan-4-yl)methyl-methylamino]butanethioamide
CID 114949533

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide?
The IUPAC name of 5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide (CID 114949546) is 5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide.
What is the SMILES notation for 5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide?
The canonical SMILES for 5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide is CN(CCCCC(N)=S)CC1(O)CCOCC1.
What is the InChIKey of 5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide?
The InChIKey is VRTABIYHQXYLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-14(7-3-2-4-11(13)17)10-12(15)5-8-16-9-6-12/h15H,2-10H2,1H3,(H2,13,17).
What are the key properties of 5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide?
5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide has a molecular weight of 260.40 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide is sourced from PubChem (CID 114949546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).