(2E)-3-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-cyano-2-propenethioamide

C₁₈H₂₄N₂OSCAS 148741-30-4316.46 g/mol

Open in Covalent MOL file

Alkene Nitrile Phenol Thiol

Properties

Molecular formula: C₁₈H₂₄N₂OS
Molar mass: 316.46 g/mol
Exact mass: 316.1609 Da
logP: 4.80Crippen estimate
Polar surface area: 67.9 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

148741-30-4

SMILES

CC(C)(C)c1cc(/C=C(C#N)C(=N)S)cc(C(C)(C)C)c1O

InChIKey

XRZYELWZLNAXGE-KPKJPENVSA-N

InChI

InChI=1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/b12-7+

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Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

2-Propenethioamide, 3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-cyano-, (2E)-
2-Propenethioamide, 3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-cyano-, (E)-
AG 879
Tyrphostin AG 879
2-Propenethioamide, 3-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-2-cyano-, (E)-

Work with (2E)-3-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-cyano-2-propenethioamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sf-684710537-47-063 % similar 3,5-Di-tert-butyl-4-hydroxybenzaldehyde1620-98-042 % similar 3,5-Di-tert-butyl-4-hydroxybenzonitrile1988-88-142 % similar 3,5-Di-tert-butyl-4-hydroxyphenylacetonitrile1611-07-040 % similar 3,5-Di-tert-butyl-4-hydroxycinnamic acid22014-01-339 % similar 2,6-Bis(1,1-dimethylethyl)-4-mercaptophenol950-59-439 % similar 2,4,6-Tri-tert-butylphenol732-26-337 % similar Butylated hydroxytoluene128-37-036 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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