[2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide

C27H28Br2N2OS — CID 21171146

IUPAC[2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide
SMILESBr.C=CC/N=C(/SCC(=O)c1ccc(Br)cc1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H27BrN2OS.BrH/c1-2-18-29-27(32-21-26(31)24-13-15-25(28)16-14-24)30(20-23-11-7-4-8-12-23)19-17-22-9-5-3-6-10-22;/h2-16H,1,17-21H2;1H/b29-27+;
InChIKeyJJLKFOJKTYSAGF-HEKQOYCRSA-N
MW588.41 g/mol
LogP7.23
Rot. Bonds10

About [2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide

[2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide (PubChem CID 21171146) has the molecular formula C27H28Br2N2OS and a molecular weight of 588.41 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide
PubChem CID21171146
Molecular FormulaC27H28Br2N2OS
Molecular Weight588.41 g/mol
Exact Mass586.03
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide
SMILESBr.C=CC/N=C(/SCC(=O)c1ccc(Br)cc1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H27BrN2OS.BrH/c1-2-18-29-27(32-21-26(31)24-13-15-25(28)16-14-24)30(20-23-11-7-4-8-12-23)19-17-22-9-5-3-6-10-22;/h2-16H,1,17-21H2;1H/b29-27+;
InChIKeyJJLKFOJKTYSAGF-HEKQOYCRSA-N
XLogP7.23
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.41
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-one
CID 65488620
N,N-bis(2-phenylethyl)prop-2-enamide
CID 57066259
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide
CID 17388356
N-benzyl-2-methylsulfanyl-N-(2-phenylethyl)acetamide
CID 112791256
N-hydroxy-4-[[(2-phenylacetyl)-(2-phenylethyl)amino]methyl]benzamide
CID 147494656
N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
N-benzyl-4-bromo-N-phenylbenzamide
CID 15817231
4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 6735055
[4-(2-hydroxyethyl)phenyl]methyl-(2-phenylethyl)carbamic acid
CID 143540214
benzyl-[2-(4-hydroxyphenyl)ethyl]carbamic acid
CID 142890889
3-amino-N-(2-phenylethyl)-N-prop-2-enylpropanamide;hydrochloride
CID 119305396

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide (CID 21171146) is [2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide is Br.C=CC/N=C(/SCC(=O)c1ccc(Br)cc1)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide?
The InChIKey is JJLKFOJKTYSAGF-HEKQOYCRSA-N. The full InChI is InChI=1S/C27H27BrN2OS.BrH/c1-2-18-29-27(32-21-26(31)24-13-15-25(28)16-14-24)30(20-23-11-7-4-8-12-23)19-17-22-9-5-3-6-10-22;/h2-16H,1,17-21H2;1H/b29-27+;.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide?
[2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide has a molecular weight of 588.41 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] N-benzyl-N-(2-phenylethyl)-N'-prop-2-enylcarbamimidothioate;hydrobromide is sourced from PubChem (CID 21171146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).