(E)-2-phenylbut-2-enethioamide

C10H11NS — CID 158611292

IUPAC(E)-2-phenylbut-2-enethioamide
SMILESC/C=C(/C(N)=S)c1ccccc1
InChIInChI=1S/C10H11NS/c1-2-9(10(11)12)8-6-4-3-5-7-8/h2-7H,1H3,(H2,11,12)/b9-2+
InChIKeyHWWGEBFEIPUICF-XNWCZRBMSA-N
MW177.27 g/mol
LogP2.38
Rot. Bonds2

About (E)-2-phenylbut-2-enethioamide

(E)-2-phenylbut-2-enethioamide (PubChem CID 158611292) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is (E)-2-phenylbut-2-enethioamide.

Molecular Properties

Compound Name(E)-2-phenylbut-2-enethioamide
PubChem CID158611292
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name(E)-2-phenylbut-2-enethioamide
SMILESC/C=C(/C(N)=S)c1ccccc1
InChIInChI=1S/C10H11NS/c1-2-9(10(11)12)8-6-4-3-5-7-8/h2-7H,1H3,(H2,11,12)/b9-2+
InChIKeyHWWGEBFEIPUICF-XNWCZRBMSA-N
XLogP2.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.38
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)-2-phenylbut-2-enethioamide?
The IUPAC name of (E)-2-phenylbut-2-enethioamide (CID 158611292) is (E)-2-phenylbut-2-enethioamide.
What is the SMILES notation for (E)-2-phenylbut-2-enethioamide?
The canonical SMILES for (E)-2-phenylbut-2-enethioamide is C/C=C(/C(N)=S)c1ccccc1.
What is the InChIKey of (E)-2-phenylbut-2-enethioamide?
The InChIKey is HWWGEBFEIPUICF-XNWCZRBMSA-N. The full InChI is InChI=1S/C10H11NS/c1-2-9(10(11)12)8-6-4-3-5-7-8/h2-7H,1H3,(H2,11,12)/b9-2+.
What are the key properties of (E)-2-phenylbut-2-enethioamide?
(E)-2-phenylbut-2-enethioamide has a molecular weight of 177.27 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-phenylbut-2-enethioamide is sourced from PubChem (CID 158611292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).