[2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate

C18H10Cl2N4O3S — CID 135628411

IUPAC[2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate
SMILESN#CSc1ccc(/N=C/c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C18H10Cl2N4O3S/c19-10-2-1-3-12(6-10)24-17(26)13(16(25)23-18(24)27)8-22-11-4-5-15(28-9-21)14(20)7-11/h1-8,26H,(H,23,25,27)/b22-8+
InChIKeyXNYZXPWUYPMTHA-GZIVZEMBSA-N
MW433.28 g/mol
LogP3.86
Rot. Bonds4

About [2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate

[2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate (PubChem CID 135628411) has the molecular formula C18H10Cl2N4O3S and a molecular weight of 433.28 g/mol. Its IUPAC name is [2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate
PubChem CID135628411
Molecular FormulaC18H10Cl2N4O3S
Molecular Weight433.28 g/mol
Exact Mass431.99
IUPAC Name[2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate
SMILESN#CSc1ccc(/N=C/c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C18H10Cl2N4O3S/c19-10-2-1-3-12(6-10)24-17(26)13(16(25)23-18(24)27)8-22-11-4-5-15(28-9-21)14(20)7-11/h1-8,26H,(H,23,25,27)/b22-8+
InChIKeyXNYZXPWUYPMTHA-GZIVZEMBSA-N
XLogP3.86
TPSA111.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate
CID 1226969
1-(3-chlorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1379781
methyl 2-chloro-5-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135628465
4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide
CID 3119695
4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
CID 4271038
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4583946
2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135830794
[4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate
CID 4672410
1-(3-chlorophenyl)-6-hydroxy-5-[[4-(morpholine-4-carbonyl)phenyl]iminomethyl]pyrimidine-2,4-dione
CID 135628500
6-hydroxy-1-phenyl-5-[(2,4,6-trichlorophenyl)iminomethyl]pyrimidine-2,4-dione
CID 4124584
2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1221225
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844628

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate?
The IUPAC name of [2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate (CID 135628411) is [2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate.
What is the SMILES notation for [2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate?
The canonical SMILES for [2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate is N#CSc1ccc(/N=C/c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of [2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate?
The InChIKey is XNYZXPWUYPMTHA-GZIVZEMBSA-N. The full InChI is InChI=1S/C18H10Cl2N4O3S/c19-10-2-1-3-12(6-10)24-17(26)13(16(25)23-18(24)27)8-22-11-4-5-15(28-9-21)14(20)7-11/h1-8,26H,(H,23,25,27)/b22-8+.
What are the key properties of [2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate?
[2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate has a molecular weight of 433.28 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate is sourced from PubChem (CID 135628411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).