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

C8H12BrN3S — CID 127008865

IUPAC5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole
SMILESCC1(C)CN(c2ncns2)CC1Br
InChIInChI=1S/C8H12BrN3S/c1-8(2)4-12(3-6(8)9)7-10-5-11-13-7/h5-6H,3-4H2,1-2H3
InChIKeyPHTQPFVGLBGRSY-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.15
Rot. Bonds1

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

5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole (PubChem CID 127008865) has the molecular formula C8H12BrN3S and a molecular weight of 262.18 g/mol. Its IUPAC name is 5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole
PubChem CID127008865
Molecular FormulaC8H12BrN3S
Molecular Weight262.18 g/mol
Exact Mass260.99
IUPAC Name5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole
SMILESCC1(C)CN(c2ncns2)CC1Br
InChIInChI=1S/C8H12BrN3S/c1-8(2)4-12(3-6(8)9)7-10-5-11-13-7/h5-6H,3-4H2,1-2H3
InChIKeyPHTQPFVGLBGRSY-UHFFFAOYSA-N
XLogP2.15
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole (CID 127008865) is 5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole is CC1(C)CN(c2ncns2)CC1Br.
What is the InChIKey of 5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole?
The InChIKey is PHTQPFVGLBGRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3S/c1-8(2)4-12(3-6(8)9)7-10-5-11-13-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole?
5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole has a molecular weight of 262.18 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 127008865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).