6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole

C9H12N2S — CID 88992520

IUPAC6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole
SMILESCc1cc2sc(C(C)C)nn2c1
InChIInChI=1S/C9H12N2S/c1-6(2)9-10-11-5-7(3)4-8(11)12-9/h4-6H,1-3H3
InChIKeyCFZUVRJEPCZAFC-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.83
Rot. Bonds1

About 6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole

6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole (PubChem CID 88992520) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole
PubChem CID88992520
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole
SMILESCc1cc2sc(C(C)C)nn2c1
InChIInChI=1S/C9H12N2S/c1-6(2)9-10-11-5-7(3)4-8(11)12-9/h4-6H,1-3H3
InChIKeyCFZUVRJEPCZAFC-UHFFFAOYSA-N
XLogP2.83
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole (CID 88992520) is 6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole is Cc1cc2sc(C(C)C)nn2c1.
What is the InChIKey of 6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole?
The InChIKey is CFZUVRJEPCZAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-6(2)9-10-11-5-7(3)4-8(11)12-9/h4-6H,1-3H3.
What are the key properties of 6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole?
6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole has a molecular weight of 180.28 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-propan-2-ylpyrrolo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 88992520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).