2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole

C12H12BrClN2S — CID 107984191

IUPAC2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
SMILESCc1cccc(-c2nnc(CCCCl)s2)c1Br
InChIInChI=1S/C12H12BrClN2S/c1-8-4-2-5-9(11(8)13)12-16-15-10(17-12)6-3-7-14/h2,4-5H,3,6-7H2,1H3
InChIKeyVCOTWKPDQDUXLA-UHFFFAOYSA-N
MW331.67 g/mol
LogP4.45
Rot. Bonds4

About 2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole

2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole (PubChem CID 107984191) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is 2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
PubChem CID107984191
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC Name2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
SMILESCc1cccc(-c2nnc(CCCCl)s2)c1Br
InChIInChI=1S/C12H12BrClN2S/c1-8-4-2-5-9(11(8)13)12-16-15-10(17-12)6-3-7-14/h2,4-5H,3,6-7H2,1H3
InChIKeyVCOTWKPDQDUXLA-UHFFFAOYSA-N
XLogP4.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.67
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82830840
2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 81262237
N-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 114024103
2-(3-bromo-2-fluorophenyl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 107958085
2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 79996522
2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole
CID 105064698
2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole
CID 113433279
2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 115354603
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81480568
2-(3-chloropropyl)-4-methyl-1,3-benzothiazole
CID 79147271
3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107101157
2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
CID 82830189

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole (CID 107984191) is 2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole is Cc1cccc(-c2nnc(CCCCl)s2)c1Br.
What is the InChIKey of 2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole?
The InChIKey is VCOTWKPDQDUXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c1-8-4-2-5-9(11(8)13)12-16-15-10(17-12)6-3-7-14/h2,4-5H,3,6-7H2,1H3.
What are the key properties of 2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole?
2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole has a molecular weight of 331.67 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole is sourced from PubChem (CID 107984191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).