4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C18H11FN4O3S2 — CID 168588620

IUPAC4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H11FN4O3S2/c1-27-18-21-16(13(9-20)17(24)22-18)10-2-7-15(14(8-10)23(25)26)28-12-5-3-11(19)4-6-12/h2-8H,1H3,(H,21,22,24)
InChIKeyZUEPPIIHCCKFHI-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.23
Rot. Bonds5

About 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588620) has the molecular formula C18H11FN4O3S2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588620
Molecular FormulaC18H11FN4O3S2
Molecular Weight414.44 g/mol
Exact Mass414.03
IUPAC Name4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H11FN4O3S2/c1-27-18-21-16(13(9-20)17(24)22-18)10-2-7-15(14(8-10)23(25)26)28-12-5-3-11(19)4-6-12/h2-8H,1H3,(H,21,22,24)
InChIKeyZUEPPIIHCCKFHI-UHFFFAOYSA-N
XLogP4.23
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588620) is 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZUEPPIIHCCKFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O3S2/c1-27-18-21-16(13(9-20)17(24)22-18)10-2-7-15(14(8-10)23(25)26)28-12-5-3-11(19)4-6-12/h2-8H,1H3,(H,21,22,24).
What are the key properties of 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 414.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).