4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile

C15H15N3OS — CID 134508279

IUPAC4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCc1cccc(/C=C/C2=C(C#N)C(=O)NC(S)N2)c1C
InChIInChI=1S/C15H15N3OS/c1-9-4-3-5-11(10(9)2)6-7-13-12(8-16)14(19)18-15(20)17-13/h3-7,15,17,20H,1-2H3,(H,18,19)/b7-6+
InChIKeyOGFYTESIWCOCCR-VOTSOKGWSA-N
MW285.37 g/mol
LogP2.03
Rot. Bonds2

About 4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile

4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 134508279) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID134508279
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCc1cccc(/C=C/C2=C(C#N)C(=O)NC(S)N2)c1C
InChIInChI=1S/C15H15N3OS/c1-9-4-3-5-11(10(9)2)6-7-13-12(8-16)14(19)18-15(20)17-13/h3-7,15,17,20H,1-2H3,(H,18,19)/b7-6+
InChIKeyOGFYTESIWCOCCR-VOTSOKGWSA-N
XLogP2.03
TPSA64.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.03
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-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile (CID 134508279) is 4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile is Cc1cccc(/C=C/C2=C(C#N)C(=O)NC(S)N2)c1C.
What is the InChIKey of 4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is OGFYTESIWCOCCR-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-9-4-3-5-11(10(9)2)6-7-13-12(8-16)14(19)18-15(20)17-13/h3-7,15,17,20H,1-2H3,(H,18,19)/b7-6+.
What are the key properties of 4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 285.37 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2,3-dimethylphenyl)ethenyl]-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 134508279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).