N-(2-hydroxyethyl)but-3-enethioamide

C6H11NOS — CID 88744412

IUPACN-(2-hydroxyethyl)but-3-enethioamide
SMILESC=CCC(=S)NCCO
InChIInChI=1S/C6H11NOS/c1-2-3-6(9)7-4-5-8/h2,8H,1,3-5H2,(H,7,9)
InChIKeyPFFLSSICNMFWEH-UHFFFAOYSA-N
MW145.23 g/mol
LogP0.47
Rot. Bonds4

About N-(2-hydroxyethyl)but-3-enethioamide

N-(2-hydroxyethyl)but-3-enethioamide (PubChem CID 88744412) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is N-(2-hydroxyethyl)but-3-enethioamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)but-3-enethioamide
PubChem CID88744412
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC NameN-(2-hydroxyethyl)but-3-enethioamide
SMILESC=CCC(=S)NCCO
InChIInChI=1S/C6H11NOS/c1-2-3-6(9)7-4-5-8/h2,8H,1,3-5H2,(H,7,9)
InChIKeyPFFLSSICNMFWEH-UHFFFAOYSA-N
XLogP0.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)but-3-enethioamide?
The IUPAC name of N-(2-hydroxyethyl)but-3-enethioamide (CID 88744412) is N-(2-hydroxyethyl)but-3-enethioamide.
What is the SMILES notation for N-(2-hydroxyethyl)but-3-enethioamide?
The canonical SMILES for N-(2-hydroxyethyl)but-3-enethioamide is C=CCC(=S)NCCO.
What is the InChIKey of N-(2-hydroxyethyl)but-3-enethioamide?
The InChIKey is PFFLSSICNMFWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-2-3-6(9)7-4-5-8/h2,8H,1,3-5H2,(H,7,9).
What are the key properties of N-(2-hydroxyethyl)but-3-enethioamide?
N-(2-hydroxyethyl)but-3-enethioamide has a molecular weight of 145.23 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)but-3-enethioamide is sourced from PubChem (CID 88744412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).