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

C7H6N2OS2 — CID 9115292

IUPAC3-methyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C7H6N2OS2/c1-9-6(10)5-4(2-3-12-5)8-7(9)11/h2-3H,1H3,(H,8,11)
InChIKeyNUWPXBHTEMDQJU-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.66
Rot. Bonds

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

3-methyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 9115292) has the molecular formula C7H6N2OS2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-methyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID9115292
Molecular FormulaC7H6N2OS2
Molecular Weight198.27 g/mol
Exact Mass197.99
IUPAC Name3-methyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C7H6N2OS2/c1-9-6(10)5-4(2-3-12-5)8-7(9)11/h2-3H,1H3,(H,8,11)
InChIKeyNUWPXBHTEMDQJU-UHFFFAOYSA-N
XLogP1.66
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.66
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-methyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 9115292) is 3-methyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is Cn1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of 3-methyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NUWPXBHTEMDQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS2/c1-9-6(10)5-4(2-3-12-5)8-7(9)11/h2-3H,1H3,(H,8,11).
What are the key properties of 3-methyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-methyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 198.27 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 9115292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).