(E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide

C12H12N2S — CID 778542

IUPAC(E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide
SMILESCc1ccc(/C=C(\C#N)C(N)=S)c(C)c1
InChIInChI=1S/C12H12N2S/c1-8-3-4-10(9(2)5-8)6-11(7-13)12(14)15/h3-6H,1-2H3,(H2,14,15)/b11-6+
InChIKeyLFQIHDOIBUXUQV-IZZDOVSWSA-N
MW216.31 g/mol
LogP2.50
Rot. Bonds2

About (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide

(E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide (PubChem CID 778542) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide
PubChem CID778542
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name(E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide
SMILESCc1ccc(/C=C(\C#N)C(N)=S)c(C)c1
InChIInChI=1S/C12H12N2S/c1-8-3-4-10(9(2)5-8)6-11(7-13)12(14)15/h3-6H,1-2H3,(H2,14,15)/b11-6+
InChIKeyLFQIHDOIBUXUQV-IZZDOVSWSA-N
XLogP2.50
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.50
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

ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide
CID 3252114
2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
CID 2737937
(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide
CID 845659
2-cyano-3-[2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]phenyl]prop-2-enethioamide
CID 4256920
(E)-2-cyano-3-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]prop-2-enethioamide
CID 6048690
(Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide
CID 1327532
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7972166
(E)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enamide
CID 7967198
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide
CID 2364647
(E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide
CID 779116
(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide (CID 778542) is (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide is Cc1ccc(/C=C(\C#N)C(N)=S)c(C)c1.
What is the InChIKey of (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide?
The InChIKey is LFQIHDOIBUXUQV-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H12N2S/c1-8-3-4-10(9(2)5-8)6-11(7-13)12(14)15/h3-6H,1-2H3,(H2,14,15)/b11-6+.
What are the key properties of (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide?
(E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide has a molecular weight of 216.31 g/mol, XLogP of 2.50, 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-(2,4-dimethylphenyl)prop-2-enethioamide is sourced from PubChem (CID 778542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).