[4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate

C20H17BrN4OS — CID 137073720

IUPAC[4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate
SMILESCc1cc(-n2[nH]c(C)c(/C=N/c3ccc(SC#N)cc3C)c2=O)ccc1Br
InChIInChI=1S/C20H17BrN4OS/c1-12-8-15(4-6-18(12)21)25-20(26)17(14(3)24-25)10-23-19-7-5-16(27-11-22)9-13(19)2/h4-10,24H,1-3H3/b23-10+
InChIKeyPSNXUWIDYMHOEB-AUEPDCJTSA-N
MW441.35 g/mol
LogP5.18
Rot. Bonds4

About [4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate

[4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate (PubChem CID 137073720) has the molecular formula C20H17BrN4OS and a molecular weight of 441.35 g/mol. Its IUPAC name is [4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate
PubChem CID137073720
Molecular FormulaC20H17BrN4OS
Molecular Weight441.35 g/mol
Exact Mass440.03
IUPAC Name[4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate
SMILESCc1cc(-n2[nH]c(C)c(/C=N/c3ccc(SC#N)cc3C)c2=O)ccc1Br
InChIInChI=1S/C20H17BrN4OS/c1-12-8-15(4-6-18(12)21)25-20(26)17(14(3)24-25)10-23-19-7-5-16(27-11-22)9-13(19)2/h4-10,24H,1-3H3/b23-10+
InChIKeyPSNXUWIDYMHOEB-AUEPDCJTSA-N
XLogP5.18
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 135628409
2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137073858
[4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 792459
[2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 137074719
[4-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-methylphenyl] thiocyanate
CID 2534015
[2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 137069880
5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 137074027
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351
4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
CID 1221011
2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 3405633
5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one
CID 137074703
2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135628530

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate?
The IUPAC name of [4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate (CID 137073720) is [4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate.
What is the SMILES notation for [4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate?
The canonical SMILES for [4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate is Cc1cc(-n2[nH]c(C)c(/C=N/c3ccc(SC#N)cc3C)c2=O)ccc1Br.
What is the InChIKey of [4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate?
The InChIKey is PSNXUWIDYMHOEB-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H17BrN4OS/c1-12-8-15(4-6-18(12)21)25-20(26)17(14(3)24-25)10-23-19-7-5-16(27-11-22)9-13(19)2/h4-10,24H,1-3H3/b23-10+.
What are the key properties of [4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate?
[4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate has a molecular weight of 441.35 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate is sourced from PubChem (CID 137073720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).