5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C15H14N2OS2 — CID 2412409

IUPAC5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-n1c(=S)[nH]c2sc(C)c(C)c2c1=O
InChIInChI=1S/C15H14N2OS2/c1-8-6-4-5-7-11(8)17-14(18)12-9(2)10(3)20-13(12)16-15(17)19/h4-7H,1-3H3,(H,16,19)
InChIKeyOURXSXYGJAAVQB-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.04
Rot. Bonds1

About 5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2412409) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2412409
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-n1c(=S)[nH]c2sc(C)c(C)c2c1=O
InChIInChI=1S/C15H14N2OS2/c1-8-6-4-5-7-11(8)17-14(18)12-9(2)10(3)20-13(12)16-15(17)19/h4-7H,1-3H3,(H,16,19)
InChIKeyOURXSXYGJAAVQB-UHFFFAOYSA-N
XLogP4.04
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 2412409) is 5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1-n1c(=S)[nH]c2sc(C)c(C)c2c1=O.
What is the InChIKey of 5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OURXSXYGJAAVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS2/c1-8-6-4-5-7-11(8)17-14(18)12-9(2)10(3)20-13(12)16-15(17)19/h4-7H,1-3H3,(H,16,19).
What are the key properties of 5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 302.42 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2412409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).