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

C14H12N2OS2 — CID 54944463

IUPAC3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1Cn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C14H12N2OS2/c1-9-4-2-3-5-10(9)8-16-13(17)12-11(6-7-19-12)15-14(16)18/h2-7H,8H2,1H3,(H,15,18)
InChIKeySTYWEOGZNNPZLU-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.48
Rot. Bonds2

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

3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 54944463) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID54944463
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1Cn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C14H12N2OS2/c1-9-4-2-3-5-10(9)8-16-13(17)12-11(6-7-19-12)15-14(16)18/h2-7H,8H2,1H3,(H,15,18)
InChIKeySTYWEOGZNNPZLU-UHFFFAOYSA-N
XLogP3.48
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.48
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 3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 54944463) is 3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is Cc1ccccc1Cn1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is STYWEOGZNNPZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c1-9-4-2-3-5-10(9)8-16-13(17)12-11(6-7-19-12)15-14(16)18/h2-7H,8H2,1H3,(H,15,18).
What are the key properties of 3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 288.40 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 54944463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).