(E)-N-ethylbut-2-enethioamide

C6H11NS — CID 88885944

IUPAC(E)-N-ethylbut-2-enethioamide
SMILESC/C=C/C(=S)NCC
InChIInChI=1S/C6H11NS/c1-3-5-6(8)7-4-2/h3,5H,4H2,1-2H3,(H,7,8)/b5-3+
InChIKeyFBLLNQNCGPCOLN-HWKANZROSA-N
MW129.23 g/mol
LogP1.50
Rot. Bonds2

About (E)-N-ethylbut-2-enethioamide

(E)-N-ethylbut-2-enethioamide (PubChem CID 88885944) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is (E)-N-ethylbut-2-enethioamide.

Molecular Properties

Compound Name(E)-N-ethylbut-2-enethioamide
PubChem CID88885944
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name(E)-N-ethylbut-2-enethioamide
SMILESC/C=C/C(=S)NCC
InChIInChI=1S/C6H11NS/c1-3-5-6(8)7-4-2/h3,5H,4H2,1-2H3,(H,7,8)/b5-3+
InChIKeyFBLLNQNCGPCOLN-HWKANZROSA-N
XLogP1.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethylbut-2-enethioamide?
The IUPAC name of (E)-N-ethylbut-2-enethioamide (CID 88885944) is (E)-N-ethylbut-2-enethioamide.
What is the SMILES notation for (E)-N-ethylbut-2-enethioamide?
The canonical SMILES for (E)-N-ethylbut-2-enethioamide is C/C=C/C(=S)NCC.
What is the InChIKey of (E)-N-ethylbut-2-enethioamide?
The InChIKey is FBLLNQNCGPCOLN-HWKANZROSA-N. The full InChI is InChI=1S/C6H11NS/c1-3-5-6(8)7-4-2/h3,5H,4H2,1-2H3,(H,7,8)/b5-3+.
What are the key properties of (E)-N-ethylbut-2-enethioamide?
(E)-N-ethylbut-2-enethioamide has a molecular weight of 129.23 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethylbut-2-enethioamide is sourced from PubChem (CID 88885944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).