[4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate

C19H12BrN5O5S — CID 4672410

IUPAC[4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate
SMILESCc1cc(-n2c(O)c(/C=N/c3ccc(SC#N)c([N+](=O)[O-])c3)c(=O)[nH]c2=O)ccc1Br
InChIInChI=1S/C19H12BrN5O5S/c1-10-6-12(3-4-14(10)20)24-18(27)13(17(26)23-19(24)28)8-22-11-2-5-16(31-9-21)15(7-11)25(29)30/h2-8,27H,1H3,(H,23,26,28)/b22-8+
InChIKeyCUBZBMQXZGCCNV-GZIVZEMBSA-N
MW502.31 g/mol
LogP3.53
Rot. Bonds5

About [4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate

[4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate (PubChem CID 4672410) has the molecular formula C19H12BrN5O5S and a molecular weight of 502.31 g/mol. Its IUPAC name is [4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate
PubChem CID4672410
Molecular FormulaC19H12BrN5O5S
Molecular Weight502.31 g/mol
Exact Mass500.97
IUPAC Name[4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate
SMILESCc1cc(-n2c(O)c(/C=N/c3ccc(SC#N)c([N+](=O)[O-])c3)c(=O)[nH]c2=O)ccc1Br
InChIInChI=1S/C19H12BrN5O5S/c1-10-6-12(3-4-14(10)20)24-18(27)13(17(26)23-19(24)28)8-22-11-2-5-16(31-9-21)15(7-11)25(29)30/h2-8,27H,1H3,(H,23,26,28)/b22-8+
InChIKeyCUBZBMQXZGCCNV-GZIVZEMBSA-N
XLogP3.53
TPSA154.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.31
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 4150796
5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid
CID 137075011
6-hydroxy-1-(4-methoxyphenyl)-5-[(3-methyl-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione
CID 137070827
[2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate
CID 1226969
[2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate
CID 135628411
5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 137070493
5-[(4-chloro-3-nitrophenyl)iminomethyl]-1-(2-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 137074698
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 137074608
1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137070839
1-(4-bromo-3-methylphenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598961
1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137074225
1-(3,5-dimethylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1402559

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate?
The IUPAC name of [4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate (CID 4672410) is [4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate.
What is the SMILES notation for [4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate?
The canonical SMILES for [4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate is Cc1cc(-n2c(O)c(/C=N/c3ccc(SC#N)c([N+](=O)[O-])c3)c(=O)[nH]c2=O)ccc1Br.
What is the InChIKey of [4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate?
The InChIKey is CUBZBMQXZGCCNV-GZIVZEMBSA-N. The full InChI is InChI=1S/C19H12BrN5O5S/c1-10-6-12(3-4-14(10)20)24-18(27)13(17(26)23-19(24)28)8-22-11-2-5-16(31-9-21)15(7-11)25(29)30/h2-8,27H,1H3,(H,23,26,28)/b22-8+.
What are the key properties of [4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate?
[4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate has a molecular weight of 502.31 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate is sourced from PubChem (CID 4672410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).