2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole

C17H21N3S2 — CID 143518756

IUPAC2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCC(C)(C)CSc1nn2cc(-c3ccccc3)nc2s1
InChIInChI=1S/C17H21N3S2/c1-4-10-17(2,3)12-21-16-19-20-11-14(18-15(20)22-16)13-8-6-5-7-9-13/h5-9,11H,4,10,12H2,1-3H3
InChIKeyZHFSPPFOERYSLE-UHFFFAOYSA-N
MW331.51 g/mol
LogP5.38
Rot. Bonds6

About 2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole

2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 143518756) has the molecular formula C17H21N3S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID143518756
Molecular FormulaC17H21N3S2
Molecular Weight331.51 g/mol
Exact Mass331.12
IUPAC Name2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCC(C)(C)CSc1nn2cc(-c3ccccc3)nc2s1
InChIInChI=1S/C17H21N3S2/c1-4-10-17(2,3)12-21-16-19-20-11-14(18-15(20)22-16)13-8-6-5-7-9-13/h5-9,11H,4,10,12H2,1-3H3
InChIKeyZHFSPPFOERYSLE-UHFFFAOYSA-N
XLogP5.38
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole (CID 143518756) is 2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole is CCCC(C)(C)CSc1nn2cc(-c3ccccc3)nc2s1.
What is the InChIKey of 2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is ZHFSPPFOERYSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S2/c1-4-10-17(2,3)12-21-16-19-20-11-14(18-15(20)22-16)13-8-6-5-7-9-13/h5-9,11H,4,10,12H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole?
2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 331.51 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpentylsulfanyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 143518756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).