4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile

C11H9N3OS — CID 130235596

IUPAC4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)NC(S)NC1=O
InChIInChI=1S/C11H9N3OS/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15/h1-5,11,13,16H,(H,14,15)
InChIKeyFXPJSOXAHWTXQS-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.85
Rot. Bonds1

About 4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile

4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 130235596) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID130235596
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)NC(S)NC1=O
InChIInChI=1S/C11H9N3OS/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15/h1-5,11,13,16H,(H,14,15)
InChIKeyFXPJSOXAHWTXQS-UHFFFAOYSA-N
XLogP0.85
TPSA64.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile (CID 130235596) is 4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile is N#CC1=C(c2ccccc2)NC(S)NC1=O.
What is the InChIKey of 4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is FXPJSOXAHWTXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15/h1-5,11,13,16H,(H,14,15).
What are the key properties of 4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 231.28 g/mol, XLogP of 0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-phenyl-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 130235596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).