2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole

C9H14BrN3S — CID 115689809

IUPAC2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole
SMILESCC(C)C1CCN(c2nnc(Br)s2)C1
InChIInChI=1S/C9H14BrN3S/c1-6(2)7-3-4-13(5-7)9-12-11-8(10)14-9/h6-7H,3-5H2,1-2H3
InChIKeyVATMYDWCHGPDRV-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.78
Rot. Bonds2

About 2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole

2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole (PubChem CID 115689809) has the molecular formula C9H14BrN3S and a molecular weight of 276.20 g/mol. Its IUPAC name is 2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole
PubChem CID115689809
Molecular FormulaC9H14BrN3S
Molecular Weight276.20 g/mol
Exact Mass275.01
IUPAC Name2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole
SMILESCC(C)C1CCN(c2nnc(Br)s2)C1
InChIInChI=1S/C9H14BrN3S/c1-6(2)7-3-4-13(5-7)9-12-11-8(10)14-9/h6-7H,3-5H2,1-2H3
InChIKeyVATMYDWCHGPDRV-UHFFFAOYSA-N
XLogP2.78
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole (CID 115689809) is 2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole is CC(C)C1CCN(c2nnc(Br)s2)C1.
What is the InChIKey of 2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The InChIKey is VATMYDWCHGPDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3S/c1-6(2)7-3-4-13(5-7)9-12-11-8(10)14-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole?
2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 276.20 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-propan-2-ylpyrrolidin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 115689809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).