7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C6H5N3OS2 — CID 1485814

IUPAC7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2[nH]c(=S)sc2n1
InChIInChI=1S/C6H5N3OS2/c1-3-2-4(10)9-5(7-3)12-6(11)8-9/h2H,1H3,(H,8,11)
InChIKeyIRUKGGHQKGTAPN-UHFFFAOYSA-N
MW199.26 g/mol
LogP1.12
Rot. Bonds

About 7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 1485814) has the molecular formula C6H5N3OS2 and a molecular weight of 199.26 g/mol. Its IUPAC name is 7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID1485814
Molecular FormulaC6H5N3OS2
Molecular Weight199.26 g/mol
Exact Mass198.99
IUPAC Name7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2[nH]c(=S)sc2n1
InChIInChI=1S/C6H5N3OS2/c1-3-2-4(10)9-5(7-3)12-6(11)8-9/h2H,1H3,(H,8,11)
InChIKeyIRUKGGHQKGTAPN-UHFFFAOYSA-N
XLogP1.12
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 1485814) is 7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2[nH]c(=S)sc2n1.
What is the InChIKey of 7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IRUKGGHQKGTAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS2/c1-3-2-4(10)9-5(7-3)12-6(11)8-9/h2H,1H3,(H,8,11).
What are the key properties of 7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 199.26 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-sulfanylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 1485814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).