5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate

C7H7N3S2 — CID 786277

IUPAC5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate
SMILESCc1cc(C)[n+]2nc([S-])sc2n1
InChIInChI=1S/C7H7N3S2/c1-4-3-5(2)10-6(8-4)12-7(11)9-10/h3H,1-2H3
InChIKeyJQJIIAGVULRAON-UHFFFAOYSA-N
MW197.29 g/mol
LogP0.80
Rot. Bonds

About 5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate

5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate (PubChem CID 786277) has the molecular formula C7H7N3S2 and a molecular weight of 197.29 g/mol. Its IUPAC name is 5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate.

Molecular Properties

Compound Name5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate
PubChem CID786277
Molecular FormulaC7H7N3S2
Molecular Weight197.29 g/mol
Exact Mass197.01
IUPAC Name5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate
SMILESCc1cc(C)[n+]2nc([S-])sc2n1
InChIInChI=1S/C7H7N3S2/c1-4-3-5(2)10-6(8-4)12-7(11)9-10/h3H,1-2H3
InChIKeyJQJIIAGVULRAON-UHFFFAOYSA-N
XLogP0.80
TPSA29.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.29
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate?
The IUPAC name of 5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate (CID 786277) is 5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate.
What is the SMILES notation for 5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate?
The canonical SMILES for 5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate is Cc1cc(C)[n+]2nc([S-])sc2n1.
What is the InChIKey of 5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate?
The InChIKey is JQJIIAGVULRAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S2/c1-4-3-5(2)10-6(8-4)12-7(11)9-10/h3H,1-2H3.
What are the key properties of 5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate?
5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate has a molecular weight of 197.29 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate is sourced from PubChem (CID 786277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).