3-[2-hydroxyethyl(methyl)amino]pentanethioamide

C8H18N2OS — CID 60960763

IUPAC3-[2-hydroxyethyl(methyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(C)CCO
InChIInChI=1S/C8H18N2OS/c1-3-7(6-8(9)12)10(2)4-5-11/h7,11H,3-6H2,1-2H3,(H2,9,12)
InChIKeyQVEAXOSXFOZSHE-UHFFFAOYSA-N
MW190.31 g/mol
LogP0.37
Rot. Bonds6

About 3-[2-hydroxyethyl(methyl)amino]pentanethioamide

3-[2-hydroxyethyl(methyl)amino]pentanethioamide (PubChem CID 60960763) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]pentanethioamide.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)amino]pentanethioamide
PubChem CID60960763
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC Name3-[2-hydroxyethyl(methyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(C)CCO
InChIInChI=1S/C8H18N2OS/c1-3-7(6-8(9)12)10(2)4-5-11/h7,11H,3-6H2,1-2H3,(H2,9,12)
InChIKeyQVEAXOSXFOZSHE-UHFFFAOYSA-N
XLogP0.37
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[butyl(methyl)amino]pentanethioamide
CID 43174954
3-[2-hydroxyethyl(methyl)amino]butanethioamide
CID 60961415
3-[2-hydroxyethyl(methyl)amino]pentanoic acid
CID 112708683
3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide
CID 60891383
3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide
CID 54945704
3-[cyclobutylmethyl(methyl)amino]pentanethioamide
CID 62861317
2-[1-[2-[2-hydroxyethyl(methyl)amino]butoxy]butan-2-yl-methylamino]ethanol
CID 141165462
3-methylpentanethioamide
CID 54078997
3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide
CID 102993455
3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide
CID 63711154
2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide
CID 61451371
3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide
CID 63236538

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)amino]pentanethioamide?
The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]pentanethioamide (CID 60960763) is 3-[2-hydroxyethyl(methyl)amino]pentanethioamide.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]pentanethioamide?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]pentanethioamide is CCC(CC(N)=S)N(C)CCO.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]pentanethioamide?
The InChIKey is QVEAXOSXFOZSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-3-7(6-8(9)12)10(2)4-5-11/h7,11H,3-6H2,1-2H3,(H2,9,12).
What are the key properties of 3-[2-hydroxyethyl(methyl)amino]pentanethioamide?
3-[2-hydroxyethyl(methyl)amino]pentanethioamide has a molecular weight of 190.31 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)amino]pentanethioamide is sourced from PubChem (CID 60960763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).