4-[2-hydroxyethyl(methyl)amino]butanethioamide

C7H16N2OS — CID 60960502

IUPAC4-[2-hydroxyethyl(methyl)amino]butanethioamide
SMILESCN(CCO)CCCC(N)=S
InChIInChI=1S/C7H16N2OS/c1-9(5-6-10)4-2-3-7(8)11/h10H,2-6H2,1H3,(H2,8,11)
InChIKeyZHWAOFAYFPCVKO-UHFFFAOYSA-N
MW176.28 g/mol
LogP-0.02
Rot. Bonds6

About 4-[2-hydroxyethyl(methyl)amino]butanethioamide

4-[2-hydroxyethyl(methyl)amino]butanethioamide (PubChem CID 60960502) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(methyl)amino]butanethioamide.

Molecular Properties

Compound Name4-[2-hydroxyethyl(methyl)amino]butanethioamide
PubChem CID60960502
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name4-[2-hydroxyethyl(methyl)amino]butanethioamide
SMILESCN(CCO)CCCC(N)=S
InChIInChI=1S/C7H16N2OS/c1-9(5-6-10)4-2-3-7(8)11/h10H,2-6H2,1H3,(H2,8,11)
InChIKeyZHWAOFAYFPCVKO-UHFFFAOYSA-N
XLogP-0.02
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

2-[4-Aminobutyl(methyl)amino]ethanol
CID 12647849
N-Butyl-N-Hydroxyathylthioharnstoff
CID 129889548
4-[2,2-Difluoroethyl(2-hydroxyethyl)amino]butanethioamide
CID 107479930
(2-Amino-2-sulfanylideneethyl)-(2-hydroxyethyl)-dimethylazanium
CID 146629325
3-[2-Hydroxyethyl(methyl)amino]propanethioamide
CID 28492271
2-[Ethyl(2-hydroxyethyl)amino]ethanethioamide
CID 39160393
2-[2-Hydroxyethyl(methyl)amino]ethanethioamide
CID 39160398
3-[Ethyl(2-hydroxyethyl)amino]propanethioamide
CID 39160759
3-[2-Hydroxyethyl(methyl)amino]-2-methylpropanethioamide
CID 60960762
3-[2-Hydroxyethyl(methyl)amino]pentanethioamide
CID 60960763
3-[2-Hydroxyethyl(methyl)amino]butanethioamide
CID 60961415
4-[Ethyl(2-hydroxyethyl)amino]butanethioamide
CID 60980371

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(methyl)amino]butanethioamide?
The IUPAC name of 4-[2-hydroxyethyl(methyl)amino]butanethioamide (CID 60960502) is 4-[2-hydroxyethyl(methyl)amino]butanethioamide.
What is the SMILES notation for 4-[2-hydroxyethyl(methyl)amino]butanethioamide?
The canonical SMILES for 4-[2-hydroxyethyl(methyl)amino]butanethioamide is CN(CCO)CCCC(N)=S.
What is the InChIKey of 4-[2-hydroxyethyl(methyl)amino]butanethioamide?
The InChIKey is ZHWAOFAYFPCVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-9(5-6-10)4-2-3-7(8)11/h10H,2-6H2,1H3,(H2,8,11).
What are the key properties of 4-[2-hydroxyethyl(methyl)amino]butanethioamide?
4-[2-hydroxyethyl(methyl)amino]butanethioamide has a molecular weight of 176.28 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(methyl)amino]butanethioamide is sourced from PubChem (CID 60960502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).