2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile

C14H13N7O2S — CID 149270667

IUPAC2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile
SMILESCCn1c(O)c(C=Nc2nc(C#N)c(C#N)[nH]2)c(=O)n(CC)c1=S
InChIInChI=1S/C14H13N7O2S/c1-3-20-11(22)8(12(23)21(4-2)14(20)24)7-17-13-18-9(5-15)10(6-16)19-13/h7,22H,3-4H2,1-2H3,(H,18,19)
InChIKeyXRAAKQFREVBZCA-UHFFFAOYSA-N
MW343.37 g/mol
LogP1.34
Rot. Bonds4

About 2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile

2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile (PubChem CID 149270667) has the molecular formula C14H13N7O2S and a molecular weight of 343.37 g/mol. Its IUPAC name is 2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile
PubChem CID149270667
Molecular FormulaC14H13N7O2S
Molecular Weight343.37 g/mol
Exact Mass343.09
IUPAC Name2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile
SMILESCCn1c(O)c(C=Nc2nc(C#N)c(C#N)[nH]2)c(=O)n(CC)c1=S
InChIInChI=1S/C14H13N7O2S/c1-3-20-11(22)8(12(23)21(4-2)14(20)24)7-17-13-18-9(5-15)10(6-16)19-13/h7,22H,3-4H2,1-2H3,(H,18,19)
InChIKeyXRAAKQFREVBZCA-UHFFFAOYSA-N
XLogP1.34
TPSA135.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile?
The IUPAC name of 2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile (CID 149270667) is 2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile is CCn1c(O)c(C=Nc2nc(C#N)c(C#N)[nH]2)c(=O)n(CC)c1=S.
What is the InChIKey of 2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile?
The InChIKey is XRAAKQFREVBZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O2S/c1-3-20-11(22)8(12(23)21(4-2)14(20)24)7-17-13-18-9(5-15)10(6-16)19-13/h7,22H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile?
2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile has a molecular weight of 343.37 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-1H-imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 149270667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).