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

C8H13BrN2S2 — CID 65000393

IUPAC2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCCC(CBr)CSc1nnc(C)s1
InChIInChI=1S/C8H13BrN2S2/c1-3-7(4-9)5-12-8-11-10-6(2)13-8/h7H,3-5H2,1-2H3
InChIKeyROLCUEVNNNKUQN-UHFFFAOYSA-N
MW281.24 g/mol
LogP3.36
Rot. Bonds5

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

2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 65000393) has the molecular formula C8H13BrN2S2 and a molecular weight of 281.24 g/mol. Its IUPAC name is 2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID65000393
Molecular FormulaC8H13BrN2S2
Molecular Weight281.24 g/mol
Exact Mass279.97
IUPAC Name2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCCC(CBr)CSc1nnc(C)s1
InChIInChI=1S/C8H13BrN2S2/c1-3-7(4-9)5-12-8-11-10-6(2)13-8/h7H,3-5H2,1-2H3
InChIKeyROLCUEVNNNKUQN-UHFFFAOYSA-N
XLogP3.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylbutan-2-amine
CID 64650066
(2S)-2-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 70428933
methyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 81092372
N,3,3-trimethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine
CID 64650069
1-cyclopropyl-N-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 64650644
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine
CID 63772082
N-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine
CID 64650265
2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanimidamide
CID 60876759
1-(4-fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 107524859
N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 64648111
2-bromo-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 64624757
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethyl]propan-1-amine
CID 64650429

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole (CID 65000393) is 2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole is CCC(CBr)CSc1nnc(C)s1.
What is the InChIKey of 2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is ROLCUEVNNNKUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2S2/c1-3-7(4-9)5-12-8-11-10-6(2)13-8/h7H,3-5H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 281.24 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)butylsulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 65000393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).