6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C12H9N3S — CID 1133443

IUPAC6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(-c2ccccc2)nc(=S)c1C#N
InChIInChI=1S/C12H9N3S/c1-8-10(7-13)12(16)15-11(14-8)9-5-3-2-4-6-9/h2-6H,1H3,(H,14,15,16)
InChIKeyJYWHUODACZSDNL-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.99
Rot. Bonds1

About 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 1133443) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID1133443
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(-c2ccccc2)nc(=S)c1C#N
InChIInChI=1S/C12H9N3S/c1-8-10(7-13)12(16)15-11(14-8)9-5-3-2-4-6-9/h2-6H,1H3,(H,14,15,16)
InChIKeyJYWHUODACZSDNL-UHFFFAOYSA-N
XLogP2.99
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
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-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 1133443) is 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1[nH]c(-c2ccccc2)nc(=S)c1C#N.
What is the InChIKey of 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is JYWHUODACZSDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c1-8-10(7-13)12(16)15-11(14-8)9-5-3-2-4-6-9/h2-6H,1H3,(H,14,15,16).
What are the key properties of 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 227.29 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 1133443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).