6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one

C7H7N3OS3 — CID 13253039

IUPAC6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESCSc1nc2c(=O)n(C)c(=S)[nH]c2s1
InChIInChI=1S/C7H7N3OS3/c1-10-5(11)3-4(9-6(10)12)14-7(8-3)13-2/h1-2H3,(H,9,12)
InChIKeyCAEMCVLSQQHKRL-UHFFFAOYSA-N
MW245.35 g/mol
LogP1.77
Rot. Bonds1

About 6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one

6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one (PubChem CID 13253039) has the molecular formula C7H7N3OS3 and a molecular weight of 245.35 g/mol. Its IUPAC name is 6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
PubChem CID13253039
Molecular FormulaC7H7N3OS3
Molecular Weight245.35 g/mol
Exact Mass244.98
IUPAC Name6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESCSc1nc2c(=O)n(C)c(=S)[nH]c2s1
InChIInChI=1S/C7H7N3OS3/c1-10-5(11)3-4(9-6(10)12)14-7(8-3)13-2/h1-2H3,(H,9,12)
InChIKeyCAEMCVLSQQHKRL-UHFFFAOYSA-N
XLogP1.77
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The IUPAC name of 6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one (CID 13253039) is 6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one.
What is the SMILES notation for 6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The canonical SMILES for 6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one is CSc1nc2c(=O)n(C)c(=S)[nH]c2s1.
What is the InChIKey of 6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The InChIKey is CAEMCVLSQQHKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS3/c1-10-5(11)3-4(9-6(10)12)14-7(8-3)13-2/h1-2H3,(H,9,12).
What are the key properties of 6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one has a molecular weight of 245.35 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one is sourced from PubChem (CID 13253039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).