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

C9H20N2OS — CID 60980498

IUPAC3-[ethyl(2-hydroxyethyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(CC)CCO
InChIInChI=1S/C9H20N2OS/c1-3-8(7-9(10)13)11(4-2)5-6-12/h8,12H,3-7H2,1-2H3,(H2,10,13)
InChIKeyAJXFIFGNEZGIFE-UHFFFAOYSA-N
MW204.34 g/mol
LogP0.76
Rot. Bonds7

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

3-[ethyl(2-hydroxyethyl)amino]pentanethioamide (PubChem CID 60980498) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 3-[ethyl(2-hydroxyethyl)amino]pentanethioamide.

Molecular Properties

Compound Name3-[ethyl(2-hydroxyethyl)amino]pentanethioamide
PubChem CID60980498
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name3-[ethyl(2-hydroxyethyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(CC)CCO
InChIInChI=1S/C9H20N2OS/c1-3-8(7-9(10)13)11(4-2)5-6-12/h8,12H,3-7H2,1-2H3,(H2,10,13)
InChIKeyAJXFIFGNEZGIFE-UHFFFAOYSA-N
XLogP0.76
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 50.76
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]pentanethioamide?
The IUPAC name of 3-[ethyl(2-hydroxyethyl)amino]pentanethioamide (CID 60980498) is 3-[ethyl(2-hydroxyethyl)amino]pentanethioamide.
What is the SMILES notation for 3-[ethyl(2-hydroxyethyl)amino]pentanethioamide?
The canonical SMILES for 3-[ethyl(2-hydroxyethyl)amino]pentanethioamide is CCC(CC(N)=S)N(CC)CCO.
What is the InChIKey of 3-[ethyl(2-hydroxyethyl)amino]pentanethioamide?
The InChIKey is AJXFIFGNEZGIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-3-8(7-9(10)13)11(4-2)5-6-12/h8,12H,3-7H2,1-2H3,(H2,10,13).
What are the key properties of 3-[ethyl(2-hydroxyethyl)amino]pentanethioamide?
3-[ethyl(2-hydroxyethyl)amino]pentanethioamide has a molecular weight of 204.34 g/mol, XLogP of 0.76, 7 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]pentanethioamide is sourced from PubChem (CID 60980498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).