2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole

C8H12BrN3S — CID 102786128

IUPAC2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole
SMILESCC1CCN(c2nncs2)C1CBr
InChIInChI=1S/C8H12BrN3S/c1-6-2-3-12(7(6)4-9)8-11-10-5-13-8/h5-7H,2-4H2,1H3
InChIKeyICEIMXPYXNCGHB-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.15
Rot. Bonds2

About 2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole

2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole (PubChem CID 102786128) has the molecular formula C8H12BrN3S and a molecular weight of 262.18 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole
PubChem CID102786128
Molecular FormulaC8H12BrN3S
Molecular Weight262.18 g/mol
Exact Mass260.99
IUPAC Name2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole
SMILESCC1CCN(c2nncs2)C1CBr
InChIInChI=1S/C8H12BrN3S/c1-6-2-3-12(7(6)4-9)8-11-10-5-13-8/h5-7H,2-4H2,1H3
InChIKeyICEIMXPYXNCGHB-UHFFFAOYSA-N
XLogP2.15
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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 2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole (CID 102786128) is 2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole is CC1CCN(c2nncs2)C1CBr.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is ICEIMXPYXNCGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3S/c1-6-2-3-12(7(6)4-9)8-11-10-5-13-8/h5-7H,2-4H2,1H3.
What are the key properties of 2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole?
2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 262.18 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 102786128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).