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

C8H9N3OS2 — CID 826954

IUPAC3-amino-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(N)c(=O)c2c1C
InChIInChI=1S/C8H9N3OS2/c1-3-4(2)14-6-5(3)7(12)11(9)8(13)10-6/h9H2,1-2H3,(H,10,13)
InChIKeyTXOPNWKBWSYCMV-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.45
Rot. Bonds

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

3-amino-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 826954) has the molecular formula C8H9N3OS2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-amino-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID826954
Molecular FormulaC8H9N3OS2
Molecular Weight227.31 g/mol
Exact Mass227.02
IUPAC Name3-amino-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(N)c(=O)c2c1C
InChIInChI=1S/C8H9N3OS2/c1-3-4(2)14-6-5(3)7(12)11(9)8(13)10-6/h9H2,1-2H3,(H,10,13)
InChIKeyTXOPNWKBWSYCMV-UHFFFAOYSA-N
XLogP1.45
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 826954) is 3-amino-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2[nH]c(=S)n(N)c(=O)c2c1C.
What is the InChIKey of 3-amino-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is TXOPNWKBWSYCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS2/c1-3-4(2)14-6-5(3)7(12)11(9)8(13)10-6/h9H2,1-2H3,(H,10,13).
What are the key properties of 3-amino-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-amino-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 227.31 g/mol, XLogP of 1.45, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 826954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).