[2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate

C21H17BrN2O3S — CID 1281195

IUPAC[2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate
SMILESN#C/C(=C\c1ccccc1)C(=O)Oc1ccc(C(=S)N2CCOCC2)cc1Br
InChIInChI=1S/C21H17BrN2O3S/c22-18-13-16(20(28)24-8-10-26-11-9-24)6-7-19(18)27-21(25)17(14-23)12-15-4-2-1-3-5-15/h1-7,12-13H,8-11H2/b17-12+
InChIKeyMAIXLGITMHKHLY-SFQUDFHCSA-N
MW457.35 g/mol
LogP3.97
Rot. Bonds4

About [2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate

[2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate (PubChem CID 1281195) has the molecular formula C21H17BrN2O3S and a molecular weight of 457.35 g/mol. Its IUPAC name is [2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate
PubChem CID1281195
Molecular FormulaC21H17BrN2O3S
Molecular Weight457.35 g/mol
Exact Mass456.01
IUPAC Name[2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate
SMILESN#C/C(=C\c1ccccc1)C(=O)Oc1ccc(C(=S)N2CCOCC2)cc1Br
InChIInChI=1S/C21H17BrN2O3S/c22-18-13-16(20(28)24-8-10-26-11-9-24)6-7-19(18)27-21(25)17(14-23)12-15-4-2-1-3-5-15/h1-7,12-13H,8-11H2/b17-12+
InChIKeyMAIXLGITMHKHLY-SFQUDFHCSA-N
XLogP3.97
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 1021107
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19226593
[4-bromo-2-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1127249
(2-morpholin-4-yl-2-oxoethyl) (Z)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 2416623
[4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 780934
(Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124551728
(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate
CID 19226608
(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 2238856
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
[2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 4263182

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of [2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate (CID 1281195) is [2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for [2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for [2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate is N#C/C(=C\c1ccccc1)C(=O)Oc1ccc(C(=S)N2CCOCC2)cc1Br.
What is the InChIKey of [2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate?
The InChIKey is MAIXLGITMHKHLY-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H17BrN2O3S/c22-18-13-16(20(28)24-8-10-26-11-9-24)6-7-19(18)27-21(25)17(14-23)12-15-4-2-1-3-5-15/h1-7,12-13H,8-11H2/b17-12+.
What are the key properties of [2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate?
[2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate has a molecular weight of 457.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(morpholine-4-carbothioyl)phenyl] (E)-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 1281195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).