[2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate

C18H11ClN4O3S — CID 1226969

IUPAC[2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate
SMILESN#CSc1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C18H11ClN4O3S/c19-14-8-11(6-7-15(14)27-10-20)21-9-13-16(24)22-18(26)23(17(13)25)12-4-2-1-3-5-12/h1-9,25H,(H,22,24,26)/b21-9+
InChIKeyDFZIEPXYBCWOAZ-ZVBGSRNCSA-N
MW398.83 g/mol
LogP3.21
Rot. Bonds4

About [2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate

[2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate (PubChem CID 1226969) has the molecular formula C18H11ClN4O3S and a molecular weight of 398.83 g/mol. Its IUPAC name is [2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate
PubChem CID1226969
Molecular FormulaC18H11ClN4O3S
Molecular Weight398.83 g/mol
Exact Mass398.02
IUPAC Name[2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate
SMILESN#CSc1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C18H11ClN4O3S/c19-14-8-11(6-7-15(14)27-10-20)21-9-13-16(24)22-18(26)23(17(13)25)12-4-2-1-3-5-12/h1-9,25H,(H,22,24,26)/b21-9+
InChIKeyDFZIEPXYBCWOAZ-ZVBGSRNCSA-N
XLogP3.21
TPSA111.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate?
The IUPAC name of [2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate (CID 1226969) is [2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate.
What is the SMILES notation for [2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate?
The canonical SMILES for [2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate is N#CSc1ccc(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of [2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate?
The InChIKey is DFZIEPXYBCWOAZ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H11ClN4O3S/c19-14-8-11(6-7-15(14)27-10-20)21-9-13-16(24)22-18(26)23(17(13)25)12-4-2-1-3-5-12/h1-9,25H,(H,22,24,26)/b21-9+.
What are the key properties of [2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate?
[2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate has a molecular weight of 398.83 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]phenyl] thiocyanate is sourced from PubChem (CID 1226969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).