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

C14H12N2OS2 — CID 4962382

IUPAC5-(3,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3[nH]c(=S)[nH]c(=O)c23)cc1C
InChIInChI=1S/C14H12N2OS2/c1-7-3-4-9(5-8(7)2)10-6-19-13-11(10)12(17)15-14(18)16-13/h3-6H,1-2H3,(H2,15,16,17,18)
InChIKeyFUUWQFCIJLCWRJ-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.93
Rot. Bonds1

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

5-(3,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4962382) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4962382
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name5-(3,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3[nH]c(=S)[nH]c(=O)c23)cc1C
InChIInChI=1S/C14H12N2OS2/c1-7-3-4-9(5-8(7)2)10-6-19-13-11(10)12(17)15-14(18)16-13/h3-6H,1-2H3,(H2,15,16,17,18)
InChIKeyFUUWQFCIJLCWRJ-UHFFFAOYSA-N
XLogP3.93
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.93
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 5-(3,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 4962382) is 5-(3,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3[nH]c(=S)[nH]c(=O)c23)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FUUWQFCIJLCWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c1-7-3-4-9(5-8(7)2)10-6-19-13-11(10)12(17)15-14(18)16-13/h3-6H,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-(3,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 288.40 g/mol, XLogP of 3.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4962382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).