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

C8H8N2OS2 — CID 16768429

IUPAC3,5-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2[nH]c(=S)n(C)c(=O)c12
InChIInChI=1S/C8H8N2OS2/c1-4-3-13-6-5(4)7(11)10(2)8(12)9-6/h3H,1-2H3,(H,9,12)
InChIKeyZYSMOJFPRPGPRU-UHFFFAOYSA-N
MW212.30 g/mol
LogP1.97
Rot. Bonds

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

3,5-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 16768429) has the molecular formula C8H8N2OS2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3,5-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,5-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID16768429
Molecular FormulaC8H8N2OS2
Molecular Weight212.30 g/mol
Exact Mass212.01
IUPAC Name3,5-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2[nH]c(=S)n(C)c(=O)c12
InChIInChI=1S/C8H8N2OS2/c1-4-3-13-6-5(4)7(11)10(2)8(12)9-6/h3H,1-2H3,(H,9,12)
InChIKeyZYSMOJFPRPGPRU-UHFFFAOYSA-N
XLogP1.97
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 51.97
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 3,5-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,5-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 16768429) is 3,5-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,5-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,5-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1csc2[nH]c(=S)n(C)c(=O)c12.
What is the InChIKey of 3,5-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZYSMOJFPRPGPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS2/c1-4-3-13-6-5(4)7(11)10(2)8(12)9-6/h3H,1-2H3,(H,9,12).
What are the key properties of 3,5-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3,5-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 212.30 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16768429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).