(E)-2-cyano-3-phenylbut-2-enethioamide

C11H10N2S — CID 58003439

IUPAC(E)-2-cyano-3-phenylbut-2-enethioamide
SMILESC/C(=C(/C#N)C(N)=S)c1ccccc1
InChIInChI=1S/C11H10N2S/c1-8(10(7-12)11(13)14)9-5-3-2-4-6-9/h2-6H,1H3,(H2,13,14)/b10-8+
InChIKeyOJLUYUFVGVGMEK-CSKARUKUSA-N
MW202.28 g/mol
LogP2.27
Rot. Bonds2

About (E)-2-cyano-3-phenylbut-2-enethioamide

(E)-2-cyano-3-phenylbut-2-enethioamide (PubChem CID 58003439) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is (E)-2-cyano-3-phenylbut-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-phenylbut-2-enethioamide
PubChem CID58003439
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name(E)-2-cyano-3-phenylbut-2-enethioamide
SMILESC/C(=C(/C#N)C(N)=S)c1ccccc1
InChIInChI=1S/C11H10N2S/c1-8(10(7-12)11(13)14)9-5-3-2-4-6-9/h2-6H,1H3,(H2,13,14)/b10-8+
InChIKeyOJLUYUFVGVGMEK-CSKARUKUSA-N
XLogP2.27
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-cyano-3-phenylbut-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-phenylbut-2-enethioamide (CID 58003439) is (E)-2-cyano-3-phenylbut-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-phenylbut-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-phenylbut-2-enethioamide is C/C(=C(/C#N)C(N)=S)c1ccccc1.
What is the InChIKey of (E)-2-cyano-3-phenylbut-2-enethioamide?
The InChIKey is OJLUYUFVGVGMEK-CSKARUKUSA-N. The full InChI is InChI=1S/C11H10N2S/c1-8(10(7-12)11(13)14)9-5-3-2-4-6-9/h2-6H,1H3,(H2,13,14)/b10-8+.
What are the key properties of (E)-2-cyano-3-phenylbut-2-enethioamide?
(E)-2-cyano-3-phenylbut-2-enethioamide has a molecular weight of 202.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-phenylbut-2-enethioamide is sourced from PubChem (CID 58003439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).