8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione

C10H15N3O2S — CID 21151748

IUPAC8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione
SMILESCCCCN1C(=O)C(C)C(=O)N2N=CSC12
InChIInChI=1S/C10H15N3O2S/c1-3-4-5-12-8(14)7(2)9(15)13-10(12)16-6-11-13/h6-7,10H,3-5H2,1-2H3
InChIKeyKPJLLIFGCIEPOM-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.07
Rot. Bonds3

About 8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione

8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione (PubChem CID 21151748) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione.

Molecular Properties

Compound Name8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione
PubChem CID21151748
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione
SMILESCCCCN1C(=O)C(C)C(=O)N2N=CSC12
InChIInChI=1S/C10H15N3O2S/c1-3-4-5-12-8(14)7(2)9(15)13-10(12)16-6-11-13/h6-7,10H,3-5H2,1-2H3
InChIKeyKPJLLIFGCIEPOM-UHFFFAOYSA-N
XLogP1.07
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione?
The IUPAC name of 8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione (CID 21151748) is 8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione.
What is the SMILES notation for 8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione?
The canonical SMILES for 8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione is CCCCN1C(=O)C(C)C(=O)N2N=CSC12.
What is the InChIKey of 8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione?
The InChIKey is KPJLLIFGCIEPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-3-4-5-12-8(14)7(2)9(15)13-10(12)16-6-11-13/h6-7,10H,3-5H2,1-2H3.
What are the key properties of 8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione?
8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione has a molecular weight of 241.32 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-6-methyl-8aH-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione is sourced from PubChem (CID 21151748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).