[2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride

C19H17BrClN3OS — CID 136559418

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride
SMILESC/C(N)=C(C#N)/C(=N\c1ccccc1)SCC(=O)c1ccc(Br)cc1.Cl
InChIInChI=1S/C19H16BrN3OS.ClH/c1-13(22)17(11-21)19(23-16-5-3-2-4-6-16)25-12-18(24)14-7-9-15(20)10-8-14;/h2-10H,12,22H2,1H3;1H/b17-13-,23-19+;
InChIKeyKLBDLZRDVJNYIU-LEZXKERISA-N
MW450.79 g/mol
LogP5.27
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride

[2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride (PubChem CID 136559418) has the molecular formula C19H17BrClN3OS and a molecular weight of 450.79 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride
PubChem CID136559418
Molecular FormulaC19H17BrClN3OS
Molecular Weight450.79 g/mol
Exact Mass449.00
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride
SMILESC/C(N)=C(C#N)/C(=N\c1ccccc1)SCC(=O)c1ccc(Br)cc1.Cl
InChIInChI=1S/C19H16BrN3OS.ClH/c1-13(22)17(11-21)19(23-16-5-3-2-4-6-16)25-12-18(24)14-7-9-15(20)10-8-14;/h2-10H,12,22H2,1H3;1H/b17-13-,23-19+;
InChIKeyKLBDLZRDVJNYIU-LEZXKERISA-N
XLogP5.27
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate
CID 71674207
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CID 11510800
sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate
CID 23716328
3-(4-bromophenyl)-2-cyano-4-phenylbut-2-enamide
CID 175320056
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate
CID 5088459
(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
CID 91998931
1-(4-bromophenyl)-2-tritylsulfanylethanone
CID 4063241
1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
CID 25249702
1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6411600
1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 4644017
1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone
CID 2133722
4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
CID 2341546

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride (CID 136559418) is [2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride is C/C(N)=C(C#N)/C(=N\c1ccccc1)SCC(=O)c1ccc(Br)cc1.Cl.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride?
The InChIKey is KLBDLZRDVJNYIU-LEZXKERISA-N. The full InChI is InChI=1S/C19H16BrN3OS.ClH/c1-13(22)17(11-21)19(23-16-5-3-2-4-6-16)25-12-18(24)14-7-9-15(20)10-8-14;/h2-10H,12,22H2,1H3;1H/b17-13-,23-19+;.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride?
[2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride has a molecular weight of 450.79 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride is sourced from PubChem (CID 136559418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).