(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide

C11H10N2O2S — CID 885262

IUPAC(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
SMILESCOc1cc(/C=C(\C#N)C(N)=S)ccc1O
InChIInChI=1S/C11H10N2O2S/c1-15-10-5-7(2-3-9(10)14)4-8(6-12)11(13)16/h2-5,14H,1H3,(H2,13,16)/b8-4+
InChIKeyQUNKDXWFLCLTPE-XBXARRHUSA-N
MW234.28 g/mol
LogP1.59
Rot. Bonds3

About (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide

(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide (PubChem CID 885262) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
PubChem CID885262
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
SMILESCOc1cc(/C=C(\C#N)C(N)=S)ccc1O
InChIInChI=1S/C11H10N2O2S/c1-15-10-5-7(2-3-9(10)14)4-8(6-12)11(13)16/h2-5,14H,1H3,(H2,13,16)/b8-4+
InChIKeyQUNKDXWFLCLTPE-XBXARRHUSA-N
XLogP1.59
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide with MolForge

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Related Compounds

propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 137071174
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 2236689
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile
CID 91294929
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide
CID 4778501
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide
CID 135716291
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide (CID 885262) is (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide is COc1cc(/C=C(\C#N)C(N)=S)ccc1O.
What is the InChIKey of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide?
The InChIKey is QUNKDXWFLCLTPE-XBXARRHUSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-15-10-5-7(2-3-9(10)14)4-8(6-12)11(13)16/h2-5,14H,1H3,(H2,13,16)/b8-4+.
What are the key properties of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide?
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide has a molecular weight of 234.28 g/mol, XLogP of 1.59, 3 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-methoxyphenyl)prop-2-enethioamide is sourced from PubChem (CID 885262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).