(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide

C14H14N2O2S — CID 135716291

IUPAC(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide
SMILESC=CCc1cc(/C=C(\C#N)C(N)=S)cc(OC)c1O
InChIInChI=1S/C14H14N2O2S/c1-3-4-10-5-9(6-11(8-15)14(16)19)7-12(18-2)13(10)17/h3,5-7,17H,1,4H2,2H3,(H2,16,19)/b11-6+
InChIKeyZTLNNNYTGLXSPE-IZZDOVSWSA-N
MW274.35 g/mol
LogP2.32
Rot. Bonds5

About (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide

(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide (PubChem CID 135716291) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide
PubChem CID135716291
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide
SMILESC=CCc1cc(/C=C(\C#N)C(N)=S)cc(OC)c1O
InChIInChI=1S/C14H14N2O2S/c1-3-4-10-5-9(6-11(8-15)14(16)19)7-12(18-2)13(10)17/h3,5-7,17H,1,4H2,2H3,(H2,16,19)/b11-6+
InChIKeyZTLNNNYTGLXSPE-IZZDOVSWSA-N
XLogP2.32
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoate
CID 954202
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 137071174
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 124669994
(Z)-2-cyano-N-cyclopentyl-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 48913143
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
(E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 135993638
2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]guanidine
CID 168592929
(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide
CID 135506539
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2427174
(E)-2-cyano-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126081202
(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126372702
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide (CID 135716291) is (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide is C=CCc1cc(/C=C(\C#N)C(N)=S)cc(OC)c1O.
What is the InChIKey of (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide?
The InChIKey is ZTLNNNYTGLXSPE-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-3-4-10-5-9(6-11(8-15)14(16)19)7-12(18-2)13(10)17/h3,5-7,17H,1,4H2,2H3,(H2,16,19)/b11-6+.
What are the key properties of (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide?
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide has a molecular weight of 274.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide is sourced from PubChem (CID 135716291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).