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

C7H16N2OS — CID 60961415

IUPAC3-[2-hydroxyethyl(methyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)CCO
InChIInChI=1S/C7H16N2OS/c1-6(5-7(8)11)9(2)3-4-10/h6,10H,3-5H2,1-2H3,(H2,8,11)
InChIKeyIVCFDKYPAGQLLY-UHFFFAOYSA-N
MW176.28 g/mol
LogP-0.02
Rot. Bonds5

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

3-[2-hydroxyethyl(methyl)amino]butanethioamide (PubChem CID 60961415) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)amino]butanethioamide
PubChem CID60961415
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name3-[2-hydroxyethyl(methyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)CCO
InChIInChI=1S/C7H16N2OS/c1-6(5-7(8)11)9(2)3-4-10/h6,10H,3-5H2,1-2H3,(H2,8,11)
InChIKeyIVCFDKYPAGQLLY-UHFFFAOYSA-N
XLogP-0.02
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 5-0.02
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-[2-hydroxyethyl(methyl)amino]pentanethioamide
CID 60960763
3-[methyl(2-methylpropyl)amino]butanethioamide
CID 60913501
3-[methyl(2-methylsulfanylethyl)amino]butanethioamide
CID 112659818
3-[decyl(methyl)amino]butanethioamide
CID 63512531
3-[hexyl(methyl)amino]butanethioamide
CID 63223651
3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide
CID 79355892
3-[methyl(2-propylsulfonylethyl)amino]butanethioamide
CID 106724853
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide
CID 107479923
methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate
CID 63948089
3-[(3-methoxy-3-methylbutyl)-methylamino]butanethioamide
CID 103033740
3-[cyclobutyl(2-hydroxyethyl)amino]butanethioamide
CID 102862712
3-[butan-2-yl(methyl)amino]butanethioamide
CID 60913502

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)amino]butanethioamide?
The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]butanethioamide (CID 60961415) is 3-[2-hydroxyethyl(methyl)amino]butanethioamide.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]butanethioamide?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]butanethioamide is CC(CC(N)=S)N(C)CCO.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]butanethioamide?
The InChIKey is IVCFDKYPAGQLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-6(5-7(8)11)9(2)3-4-10/h6,10H,3-5H2,1-2H3,(H2,8,11).
What are the key properties of 3-[2-hydroxyethyl(methyl)amino]butanethioamide?
3-[2-hydroxyethyl(methyl)amino]butanethioamide has a molecular weight of 176.28 g/mol, XLogP of -0.02, 5 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]butanethioamide is sourced from PubChem (CID 60961415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).