[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide

C22H19Br3ClN3OS — CID 142560594

IUPAC[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide
SMILESBr.N/C(=N\c1ccc(Br)cc1)SCc1cc(Br)ccc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H18Br2ClN3OS.BrH/c23-16-3-8-19(9-4-16)28-22(26)30-13-15-11-17(24)5-10-20(15)21(29)27-12-14-1-6-18(25)7-2-14;/h1-11H,12-13H2,(H2,26,28)(H,27,29);1H
InChIKeyJPMDYCOVAPQVAR-UHFFFAOYSA-N
MW648.65 g/mol
LogP7.25
Rot. Bonds6

About [5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide

[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide (PubChem CID 142560594) has the molecular formula C22H19Br3ClN3OS and a molecular weight of 648.65 g/mol. Its IUPAC name is [5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide
PubChem CID142560594
Molecular FormulaC22H19Br3ClN3OS
Molecular Weight648.65 g/mol
Exact Mass644.85
IUPAC Name[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide
SMILESBr.N/C(=N\c1ccc(Br)cc1)SCc1cc(Br)ccc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H18Br2ClN3OS.BrH/c23-16-3-8-19(9-4-16)28-22(26)30-13-15-11-17(24)5-10-20(15)21(29)27-12-14-1-6-18(25)7-2-14;/h1-11H,12-13H2,(H2,26,28)(H,27,29);1H
InChIKeyJPMDYCOVAPQVAR-UHFFFAOYSA-N
XLogP7.25
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.65
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-bromo-N-[(4-chlorophenyl)methyl]benzamide
CID 79714993
4-bromo-N-[(4-bromophenyl)methyl]-2-chlorobenzamide
CID 61401019
[5-bromo-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl carbamimidothioate
CID 138574578
N-[(4-chlorophenyl)methyl]-2,4-bis(hydroxymethyl)benzamide
CID 90945452
4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide
CID 138574517
5-(4-bromophenyl)-N-[(4-chlorophenyl)methyl]-2-methylfuran-3-carboxamide
CID 16651520
2-amino-N-[(4-chlorophenyl)methyl]benzamide
CID 7312564
5-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-fluorobenzamide
CID 107233860
5-bromo-2-chloro-N-[(4-methylphenyl)methyl]benzamide
CID 974886
N-[(4-aminophenyl)methyl]-5-bromo-2-hydroxybenzamide
CID 107729215
N-[[4-(2-aminoethyl)phenyl]methyl]-2,4-dichlorobenzamide
CID 62502829
4-bromo-2-fluoro-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577900

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide?
The IUPAC name of [5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide (CID 142560594) is [5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide.
What is the SMILES notation for [5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide?
The canonical SMILES for [5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide is Br.N/C(=N\c1ccc(Br)cc1)SCc1cc(Br)ccc1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide?
The InChIKey is JPMDYCOVAPQVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2ClN3OS.BrH/c23-16-3-8-19(9-4-16)28-22(26)30-13-15-11-17(24)5-10-20(15)21(29)27-12-14-1-6-18(25)7-2-14;/h1-11H,12-13H2,(H2,26,28)(H,27,29);1H.
What are the key properties of [5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide?
[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide has a molecular weight of 648.65 g/mol, XLogP of 7.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]phenyl]methyl N'-(4-bromophenyl)carbamimidothioate;hydrobromide is sourced from PubChem (CID 142560594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).