3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide

C21H18BrN5O4S2 — CID 6794348

IUPAC3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(Br)cc3)cc2)nn1
InChIInChI=1S/C21H18BrN5O4S2/c1-31-20-13-11-18(25-26-20)27-33(29,30)17-9-7-16(8-10-17)23-21(32)24-19(28)12-4-14-2-5-15(22)6-3-14/h2-13H,1H3,(H,25,27)(H2,23,24,28,32)
InChIKeyZISNUAKEHXQJLF-UHFFFAOYSA-N
MW548.44 g/mol
LogP3.57
Rot. Bonds7

About 3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide

3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 6794348) has the molecular formula C21H18BrN5O4S2 and a molecular weight of 548.44 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
PubChem CID6794348
Molecular FormulaC21H18BrN5O4S2
Molecular Weight548.44 g/mol
Exact Mass547.00
IUPAC Name3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(Br)cc3)cc2)nn1
InChIInChI=1S/C21H18BrN5O4S2/c1-31-20-13-11-18(25-26-20)27-33(29,30)17-9-7-16(8-10-17)23-21(32)24-19(28)12-4-14-2-5-15(22)6-3-14/h2-13H,1H3,(H,25,27)(H2,23,24,28,32)
InChIKeyZISNUAKEHXQJLF-UHFFFAOYSA-N
XLogP3.57
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6832228
4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 6410986
3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 4659267
3-(3,4-dimethoxyphenyl)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 3095035
3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 4659269
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
(Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2255880
(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227386
2,2,2-trifluoro-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]acetamide
CID 628321
(E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 54783037
2-hydroxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]benzamide
CID 6414370
(E)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 17187106

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide (CID 6794348) is 3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide is COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(Br)cc3)cc2)nn1.
What is the InChIKey of 3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is ZISNUAKEHXQJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O4S2/c1-31-20-13-11-18(25-26-20)27-33(29,30)17-9-7-16(8-10-17)23-21(32)24-19(28)12-4-14-2-5-15(22)6-3-14/h2-13H,1H3,(H,25,27)(H2,23,24,28,32).
What are the key properties of 3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 548.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6794348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).