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

C12H24N2O2S — CID 114949537

IUPAC3-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide
SMILESCCC(CC(N)=S)N(C)CC1(O)CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-3-10(8-11(13)17)14(2)9-12(15)4-6-16-7-5-12/h10,15H,3-9H2,1-2H3,(H2,13,17)
InChIKeyVMQWJLTZFBFWLB-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.91
Rot. Bonds6

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

3-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide (PubChem CID 114949537) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide.

Molecular Properties

Compound Name3-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide
PubChem CID114949537
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name3-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide
SMILESCCC(CC(N)=S)N(C)CC1(O)CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-3-10(8-11(13)17)14(2)9-12(15)4-6-16-7-5-12/h10,15H,3-9H2,1-2H3,(H2,13,17)
InChIKeyVMQWJLTZFBFWLB-UHFFFAOYSA-N
XLogP0.91
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.91
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-[(4-Hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanethioamide
CID 113654622
4-[[Methyl-[2-methyl-3-(propan-2-ylamino)propyl]amino]methyl]oxan-4-ol
CID 113654911
4-[[(3-Amino-2,2-dimethylbutyl)-methylamino]methyl]oxan-4-ol
CID 113654998
4-[[(5-Amino-1-methoxypentan-2-yl)-methylamino]methyl]oxan-4-ol
CID 113810841
4-[[5-Aminopentyl(methyl)amino]methyl]oxan-4-ol
CID 114948569
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-[[4-Aminobutan-2-yl(methyl)amino]methyl]oxan-4-ol
CID 114948597
2-[(4-Hydroxyoxan-4-yl)methyl-methylamino]butanethioamide
CID 114949533
3-[(4-Hydroxyoxan-4-yl)methyl-methylamino]butanethioamide
CID 114949534
2-[(4-Hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide
CID 114949542

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide?
The IUPAC name of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide (CID 114949537) is 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide.
What is the SMILES notation for 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide?
The canonical SMILES for 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide is CCC(CC(N)=S)N(C)CC1(O)CCOCC1.
What is the InChIKey of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide?
The InChIKey is VMQWJLTZFBFWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-3-10(8-11(13)17)14(2)9-12(15)4-6-16-7-5-12/h10,15H,3-9H2,1-2H3,(H2,13,17).
What are the key properties of 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide?
3-[(4-hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide has a molecular weight of 260.40 g/mol, XLogP of 0.91, 6 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]pentanethioamide is sourced from PubChem (CID 114949537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).