2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole

C8H12BrN3S — CID 80679860

IUPAC2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCC(CBr)C2)s1
InChIInChI=1S/C8H12BrN3S/c1-6-10-11-8(13-6)12-3-2-7(4-9)5-12/h7H,2-5H2,1H3
InChIKeyNNBRZKHYDMXGJT-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.07
Rot. Bonds2

About 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole

2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole (PubChem CID 80679860) has the molecular formula C8H12BrN3S and a molecular weight of 262.18 g/mol. Its IUPAC name is 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
PubChem CID80679860
Molecular FormulaC8H12BrN3S
Molecular Weight262.18 g/mol
Exact Mass260.99
IUPAC Name2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCC(CBr)C2)s1
InChIInChI=1S/C8H12BrN3S/c1-6-10-11-8(13-6)12-3-2-7(4-9)5-12/h7H,2-5H2,1H3
InChIKeyNNBRZKHYDMXGJT-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 133331896
2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole
CID 80674326
2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole;hydrobromide
CID 67837739
2-methyl-5-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-1,3,4-thiadiazole
CID 97120364
2-methyl-5-(3-methylpiperazin-1-yl)-1,3,4-thiadiazole
CID 65209428
1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylic acid
CID 65209414
N,N-diethyl-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]propanamide
CID 75519593
(3R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 97009426
[4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholin-2-yl]methanamine
CID 65209424
2-(3-ethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133493215
1-[methyl-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]amino]propan-2-ol
CID 154736491
1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-3-phenylpropan-1-ol
CID 131897606

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole (CID 80679860) is 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(N2CCC(CBr)C2)s1.
What is the InChIKey of 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is NNBRZKHYDMXGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3S/c1-6-10-11-8(13-6)12-3-2-7(4-9)5-12/h7H,2-5H2,1H3.
What are the key properties of 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 262.18 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 80679860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).