3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide

C18H25N5O4S2 — CID 5211598

IUPAC3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(/N=N/c2c(O)n(CC)c(=S)n(CC)c2=O)c1
InChIInChI=1S/C18H25N5O4S2/c1-5-21(6-2)29(26,27)14-11-9-10-13(12-14)19-20-15-16(24)22(7-3)18(28)23(8-4)17(15)25/h9-12,24H,5-8H2,1-4H3/b20-19+
InChIKeyVZHCBODFAWZIJZ-FMQUCBEESA-N
MW439.56 g/mol
LogP3.57
Rot. Bonds8

About 3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide

3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide (PubChem CID 5211598) has the molecular formula C18H25N5O4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide
PubChem CID5211598
Molecular FormulaC18H25N5O4S2
Molecular Weight439.56 g/mol
Exact Mass439.13
IUPAC Name3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(/N=N/c2c(O)n(CC)c(=S)n(CC)c2=O)c1
InChIInChI=1S/C18H25N5O4S2/c1-5-21(6-2)29(26,27)14-11-9-10-13(12-14)19-20-15-16(24)22(7-3)18(28)23(8-4)17(15)25/h9-12,24H,5-8H2,1-4H3/b20-19+
InChIKeyVZHCBODFAWZIJZ-FMQUCBEESA-N
XLogP3.57
TPSA109.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide (CID 5211598) is 3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(/N=N/c2c(O)n(CC)c(=S)n(CC)c2=O)c1.
What is the InChIKey of 3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is VZHCBODFAWZIJZ-FMQUCBEESA-N. The full InChI is InChI=1S/C18H25N5O4S2/c1-5-21(6-2)29(26,27)14-11-9-10-13(12-14)19-20-15-16(24)22(7-3)18(28)23(8-4)17(15)25/h9-12,24H,5-8H2,1-4H3/b20-19+.
What are the key properties of 3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide?
3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 439.56 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 5211598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).