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

C9H20N2OS — CID 61424675

IUPAC4-[2-hydroxyethyl(propyl)amino]butanethioamide
SMILESCCCN(CCO)CCCC(N)=S
InChIInChI=1S/C9H20N2OS/c1-2-5-11(7-8-12)6-3-4-9(10)13/h12H,2-8H2,1H3,(H2,10,13)
InChIKeyGKLAQHWFRXOYLW-UHFFFAOYSA-N
MW204.34 g/mol
LogP0.76
Rot. Bonds8

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

4-[2-hydroxyethyl(propyl)amino]butanethioamide (PubChem CID 61424675) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(propyl)amino]butanethioamide.

Molecular Properties

Compound Name4-[2-hydroxyethyl(propyl)amino]butanethioamide
PubChem CID61424675
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name4-[2-hydroxyethyl(propyl)amino]butanethioamide
SMILESCCCN(CCO)CCCC(N)=S
InChIInChI=1S/C9H20N2OS/c1-2-5-11(7-8-12)6-3-4-9(10)13/h12H,2-8H2,1H3,(H2,10,13)
InChIKeyGKLAQHWFRXOYLW-UHFFFAOYSA-N
XLogP0.76
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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 4-[2-hydroxyethyl(propyl)amino]butanethioamide?
The IUPAC name of 4-[2-hydroxyethyl(propyl)amino]butanethioamide (CID 61424675) is 4-[2-hydroxyethyl(propyl)amino]butanethioamide.
What is the SMILES notation for 4-[2-hydroxyethyl(propyl)amino]butanethioamide?
The canonical SMILES for 4-[2-hydroxyethyl(propyl)amino]butanethioamide is CCCN(CCO)CCCC(N)=S.
What is the InChIKey of 4-[2-hydroxyethyl(propyl)amino]butanethioamide?
The InChIKey is GKLAQHWFRXOYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-2-5-11(7-8-12)6-3-4-9(10)13/h12H,2-8H2,1H3,(H2,10,13).
What are the key properties of 4-[2-hydroxyethyl(propyl)amino]butanethioamide?
4-[2-hydroxyethyl(propyl)amino]butanethioamide has a molecular weight of 204.34 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(propyl)amino]butanethioamide is sourced from PubChem (CID 61424675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).