3-[ethyl(2-hydroxyethyl)amino]propanethioamide

C7H16N2OS — CID 39160759

IUPAC3-[ethyl(2-hydroxyethyl)amino]propanethioamide
SMILESCCN(CCO)CCC(N)=S
InChIInChI=1S/C7H16N2OS/c1-2-9(5-6-10)4-3-7(8)11/h10H,2-6H2,1H3,(H2,8,11)
InChIKeyJKYBOYLGERKPRE-UHFFFAOYSA-N
MW176.28 g/mol
LogP-0.02
Rot. Bonds6

About 3-[ethyl(2-hydroxyethyl)amino]propanethioamide

3-[ethyl(2-hydroxyethyl)amino]propanethioamide (PubChem CID 39160759) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-[ethyl(2-hydroxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl(2-hydroxyethyl)amino]propanethioamide
PubChem CID39160759
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name3-[ethyl(2-hydroxyethyl)amino]propanethioamide
SMILESCCN(CCO)CCC(N)=S
InChIInChI=1S/C7H16N2OS/c1-2-9(5-6-10)4-3-7(8)11/h10H,2-6H2,1H3,(H2,8,11)
InChIKeyJKYBOYLGERKPRE-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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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-hydroxyethyl)amino]propanethioamide?
The IUPAC name of 3-[ethyl(2-hydroxyethyl)amino]propanethioamide (CID 39160759) is 3-[ethyl(2-hydroxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[ethyl(2-hydroxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[ethyl(2-hydroxyethyl)amino]propanethioamide is CCN(CCO)CCC(N)=S.
What is the InChIKey of 3-[ethyl(2-hydroxyethyl)amino]propanethioamide?
The InChIKey is JKYBOYLGERKPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-2-9(5-6-10)4-3-7(8)11/h10H,2-6H2,1H3,(H2,8,11).
What are the key properties of 3-[ethyl(2-hydroxyethyl)amino]propanethioamide?
3-[ethyl(2-hydroxyethyl)amino]propanethioamide 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 3-[ethyl(2-hydroxyethyl)amino]propanethioamide is sourced from PubChem (CID 39160759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).