(Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide

C12H12N2O2S — CID 177341664

IUPAC(Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide
SMILESCCNC(=S)/C(C#N)=C\c1ccc(O)c(O)c1
InChIInChI=1S/C12H12N2O2S/c1-2-14-12(17)9(7-13)5-8-3-4-10(15)11(16)6-8/h3-6,15-16H,2H2,1H3,(H,14,17)/b9-5-
InChIKeyRHEAQRFUWRBHAK-UITAMQMPSA-N
MW248.31 g/mol
LogP1.94
Rot. Bonds3

About (Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide

(Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide (PubChem CID 177341664) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide
PubChem CID177341664
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name(Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide
SMILESCCNC(=S)/C(C#N)=C\c1ccc(O)c(O)c1
InChIInChI=1S/C12H12N2O2S/c1-2-14-12(17)9(7-13)5-8-3-4-10(15)11(16)6-8/h3-6,15-16H,2H2,1H3,(H,14,17)/b9-5-
InChIKeyRHEAQRFUWRBHAK-UITAMQMPSA-N
XLogP1.94
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide?
The IUPAC name of (Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide (CID 177341664) is (Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide?
The canonical SMILES for (Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide is CCNC(=S)/C(C#N)=C\c1ccc(O)c(O)c1.
What is the InChIKey of (Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide?
The InChIKey is RHEAQRFUWRBHAK-UITAMQMPSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-14-12(17)9(7-13)5-8-3-4-10(15)11(16)6-8/h3-6,15-16H,2H2,1H3,(H,14,17)/b9-5-.
What are the key properties of (Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide?
(Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide has a molecular weight of 248.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide is sourced from PubChem (CID 177341664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).