6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C12H12ClN5OS — CID 137240360

IUPAC6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(N)c(/N=N/c2ccc(Cl)cc2)c(=O)n(C)c1=S
InChIInChI=1S/C12H12ClN5OS/c1-17-10(14)9(11(19)18(2)12(17)20)16-15-8-5-3-7(13)4-6-8/h3-6H,14H2,1-2H3/b16-15+
InChIKeyJVUVQYBWJVMVEZ-FOCLMDBBSA-N
MW309.78 g/mol
LogP3.10
Rot. Bonds2

About 6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 137240360) has the molecular formula C12H12ClN5OS and a molecular weight of 309.78 g/mol. Its IUPAC name is 6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID137240360
Molecular FormulaC12H12ClN5OS
Molecular Weight309.78 g/mol
Exact Mass309.05
IUPAC Name6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(N)c(/N=N/c2ccc(Cl)cc2)c(=O)n(C)c1=S
InChIInChI=1S/C12H12ClN5OS/c1-17-10(14)9(11(19)18(2)12(17)20)16-15-8-5-3-7(13)4-6-8/h3-6H,14H2,1-2H3/b16-15+
InChIKeyJVUVQYBWJVMVEZ-FOCLMDBBSA-N
XLogP3.10
TPSA77.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 137240360) is 6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is Cn1c(N)c(/N=N/c2ccc(Cl)cc2)c(=O)n(C)c1=S.
What is the InChIKey of 6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is JVUVQYBWJVMVEZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H12ClN5OS/c1-17-10(14)9(11(19)18(2)12(17)20)16-15-8-5-3-7(13)4-6-8/h3-6H,14H2,1-2H3/b16-15+.
What are the key properties of 6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 309.78 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(4-chlorophenyl)diazenyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 137240360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).