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

C15H13N3OS — CID 140871581

IUPAC6-[2-(2,3-dimethylphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1cccc(C=Cc2[nH]c(=S)[nH]c(=O)c2C#N)c1C
InChIInChI=1S/C15H13N3OS/c1-9-4-3-5-11(10(9)2)6-7-13-12(8-16)14(19)18-15(20)17-13/h3-7H,1-2H3,(H2,17,18,19,20)
InChIKeyWNHFGNZJVWWRBE-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.09
Rot. Bonds2

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

6-[2-(2,3-dimethylphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 140871581) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 6-[2-(2,3-dimethylphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-(2,3-dimethylphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID140871581
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name6-[2-(2,3-dimethylphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1cccc(C=Cc2[nH]c(=S)[nH]c(=O)c2C#N)c1C
InChIInChI=1S/C15H13N3OS/c1-9-4-3-5-11(10(9)2)6-7-13-12(8-16)14(19)18-15(20)17-13/h3-7H,1-2H3,(H2,17,18,19,20)
InChIKeyWNHFGNZJVWWRBE-UHFFFAOYSA-N
XLogP3.09
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dimethylphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-[2-(2,3-dimethylphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 140871581) is 6-[2-(2,3-dimethylphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-[2-(2,3-dimethylphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-[2-(2,3-dimethylphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1cccc(C=Cc2[nH]c(=S)[nH]c(=O)c2C#N)c1C.
What is the InChIKey of 6-[2-(2,3-dimethylphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is WNHFGNZJVWWRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-9-4-3-5-11(10(9)2)6-7-13-12(8-16)14(19)18-15(20)17-13/h3-7H,1-2H3,(H2,17,18,19,20).
What are the key properties of 6-[2-(2,3-dimethylphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-[2-(2,3-dimethylphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 283.36 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-dimethylphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 140871581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).