2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane

C16H20BrN3S2 — CID 145380200

IUPAC2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane
SMILESCC(C)(C)C.CSc1ccc(-c2cn3nc(Br)sc3n2)cc1
InChIInChI=1S/C11H8BrN3S2.C5H12/c1-16-8-4-2-7(3-5-8)9-6-15-11(13-9)17-10(12)14-15;1-5(2,3)4/h2-6H,1H3;1-4H3
InChIKeyAAIGFIKCTQXOMQ-UHFFFAOYSA-N
MW398.40 g/mol
LogP5.99
Rot. Bonds2

About 2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane

2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane (PubChem CID 145380200) has the molecular formula C16H20BrN3S2 and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane.

Molecular Properties

Compound Name2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane
PubChem CID145380200
Molecular FormulaC16H20BrN3S2
Molecular Weight398.40 g/mol
Exact Mass397.03
IUPAC Name2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane
SMILESCC(C)(C)C.CSc1ccc(-c2cn3nc(Br)sc3n2)cc1
InChIInChI=1S/C11H8BrN3S2.C5H12/c1-16-8-4-2-7(3-5-8)9-6-15-11(13-9)17-10(12)14-15;1-5(2,3)4/h2-6H,1H3;1-4H3
InChIKeyAAIGFIKCTQXOMQ-UHFFFAOYSA-N
XLogP5.99
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane?
The IUPAC name of 2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane (CID 145380200) is 2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane.
What is the SMILES notation for 2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane?
The canonical SMILES for 2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane is CC(C)(C)C.CSc1ccc(-c2cn3nc(Br)sc3n2)cc1.
What is the InChIKey of 2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane?
The InChIKey is AAIGFIKCTQXOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3S2.C5H12/c1-16-8-4-2-7(3-5-8)9-6-15-11(13-9)17-10(12)14-15;1-5(2,3)4/h2-6H,1H3;1-4H3.
What are the key properties of 2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane?
2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane has a molecular weight of 398.40 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-methylsulfanylphenyl)imidazo[2,1-b][1,3,4]thiadiazole;2,2-dimethylpropane is sourced from PubChem (CID 145380200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).