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

C10H8N2O2S — CID 667601

IUPAC(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIInChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
InChIKeyZGHQGWOETPXKLY-XVNBXDOJSA-N
MW220.25 g/mol
LogP1.29
Rot. Bonds2

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

(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide (PubChem CID 667601) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide
PubChem CID667601
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIInChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
InChIKeyZGHQGWOETPXKLY-XVNBXDOJSA-N
XLogP1.29
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.29
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 (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide (CID 667601) is (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide is N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide?
The InChIKey is ZGHQGWOETPXKLY-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide?
(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide has a molecular weight of 220.25 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide is sourced from PubChem (CID 667601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).