(E)-N,N-diethylbut-2-enethioamide

C8H15NS — CID 15084818

IUPAC(E)-N,N-diethylbut-2-enethioamide
SMILESC/C=C/C(=S)N(CC)CC
InChIInChI=1S/C8H15NS/c1-4-7-8(10)9(5-2)6-3/h4,7H,5-6H2,1-3H3/b7-4+
InChIKeyCIUNALQFGWOWQB-QPJJXVBHSA-N
MW157.28 g/mol
LogP2.23
Rot. Bonds3

About (E)-N,N-diethylbut-2-enethioamide

(E)-N,N-diethylbut-2-enethioamide (PubChem CID 15084818) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is (E)-N,N-diethylbut-2-enethioamide.

Molecular Properties

Compound Name(E)-N,N-diethylbut-2-enethioamide
PubChem CID15084818
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name(E)-N,N-diethylbut-2-enethioamide
SMILESC/C=C/C(=S)N(CC)CC
InChIInChI=1S/C8H15NS/c1-4-7-8(10)9(5-2)6-3/h4,7H,5-6H2,1-3H3/b7-4+
InChIKeyCIUNALQFGWOWQB-QPJJXVBHSA-N
XLogP2.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
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,N-diethylbut-2-enethioamide?
The IUPAC name of (E)-N,N-diethylbut-2-enethioamide (CID 15084818) is (E)-N,N-diethylbut-2-enethioamide.
What is the SMILES notation for (E)-N,N-diethylbut-2-enethioamide?
The canonical SMILES for (E)-N,N-diethylbut-2-enethioamide is C/C=C/C(=S)N(CC)CC.
What is the InChIKey of (E)-N,N-diethylbut-2-enethioamide?
The InChIKey is CIUNALQFGWOWQB-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H15NS/c1-4-7-8(10)9(5-2)6-3/h4,7H,5-6H2,1-3H3/b7-4+.
What are the key properties of (E)-N,N-diethylbut-2-enethioamide?
(E)-N,N-diethylbut-2-enethioamide has a molecular weight of 157.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethylbut-2-enethioamide is sourced from PubChem (CID 15084818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).