(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide

C11H9BrN2O2S — CID 137071174

IUPAC(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
SMILESCOc1cc(/C=C(\C#N)C(N)=S)cc(Br)c1O
InChIInChI=1S/C11H9BrN2O2S/c1-16-9-4-6(3-8(12)10(9)15)2-7(5-13)11(14)17/h2-4,15H,1H3,(H2,14,17)/b7-2+
InChIKeyLTPHLAFGTJKTAE-FARCUNLSSA-N
MW313.18 g/mol
LogP2.36
Rot. Bonds3

About (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide

(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide (PubChem CID 137071174) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
PubChem CID137071174
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
SMILESCOc1cc(/C=C(\C#N)C(N)=S)cc(Br)c1O
InChIInChI=1S/C11H9BrN2O2S/c1-16-9-4-6(3-8(12)10(9)15)2-7(5-13)11(14)17/h2-4,15H,1H3,(H2,14,17)/b7-2+
InChIKeyLTPHLAFGTJKTAE-FARCUNLSSA-N
XLogP2.36
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.36
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'}

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Related Compounds

(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enethioamide
CID 135716291
2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7480705
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 2236689
(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienethioamide
CID 135506539
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 2885439
(3E)-2-amino-4-(3,5-dibromo-4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile
CID 78787167
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2594962
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 4542372
(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide
CID 845659
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamide
CID 135419190

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide?
The IUPAC name of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide (CID 137071174) is (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide?
The canonical SMILES for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide is COc1cc(/C=C(\C#N)C(N)=S)cc(Br)c1O.
What is the InChIKey of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide?
The InChIKey is LTPHLAFGTJKTAE-FARCUNLSSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c1-16-9-4-6(3-8(12)10(9)15)2-7(5-13)11(14)17/h2-4,15H,1H3,(H2,14,17)/b7-2+.
What are the key properties of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide?
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide has a molecular weight of 313.18 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 137071174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).