(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide

C12H12N2S — CID 6167379

IUPAC(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide
SMILESCCc1ccc(/C=C(\C#N)C(N)=S)cc1
InChIInChI=1S/C12H12N2S/c1-2-9-3-5-10(6-4-9)7-11(8-13)12(14)15/h3-7H,2H2,1H3,(H2,14,15)/b11-7+
InChIKeySGVLLSTVURBKHH-YRNVUSSQSA-N
MW216.31 g/mol
LogP2.44
Rot. Bonds3

About (E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide

(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide (PubChem CID 6167379) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide
PubChem CID6167379
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide
SMILESCCc1ccc(/C=C(\C#N)C(N)=S)cc1
InChIInChI=1S/C12H12N2S/c1-2-9-3-5-10(6-4-9)7-11(8-13)12(14)15/h3-7H,2H2,1H3,(H2,14,15)/b11-7+
InChIKeySGVLLSTVURBKHH-YRNVUSSQSA-N
XLogP2.44
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.44
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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Related Compounds

2-cyano-3-(4-cyanophenyl)prop-2-enethioamide
CID 3453601
(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
(2Z)-2-[(4-ethylphenyl)methylidene]-5-methyl-3-oxohexanenitrile
CID 69451505
2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide
CID 163117930
[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate
CID 3637754
methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate
CID 176980571
methyl 4-[4-[(E)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenyl]benzoate
CID 176980594
2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide
CID 23007459
(Z)-2-cyano-3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 2713943
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
CID 2981874

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide (CID 6167379) is (E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide is CCc1ccc(/C=C(\C#N)C(N)=S)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide?
The InChIKey is SGVLLSTVURBKHH-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H12N2S/c1-2-9-3-5-10(6-4-9)7-11(8-13)12(14)15/h3-7H,2H2,1H3,(H2,14,15)/b11-7+.
What are the key properties of (E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide?
(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide has a molecular weight of 216.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide is sourced from PubChem (CID 6167379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).