5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole

C12H16N2S — CID 23262634

IUPAC5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole
SMILESCC(C)(C)C1=NNC(c2ccccc2)S1
InChIInChI=1S/C12H16N2S/c1-12(2,3)11-14-13-10(15-11)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3
InChIKeyZYCZIRFYMGCKFT-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.38
Rot. Bonds1

About 5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole

5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole (PubChem CID 23262634) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole.

Molecular Properties

Compound Name5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole
PubChem CID23262634
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole
SMILESCC(C)(C)C1=NNC(c2ccccc2)S1
InChIInChI=1S/C12H16N2S/c1-12(2,3)11-14-13-10(15-11)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3
InChIKeyZYCZIRFYMGCKFT-UHFFFAOYSA-N
XLogP3.38
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The IUPAC name of 5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole (CID 23262634) is 5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole.
What is the SMILES notation for 5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The canonical SMILES for 5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole is CC(C)(C)C1=NNC(c2ccccc2)S1.
What is the InChIKey of 5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The InChIKey is ZYCZIRFYMGCKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-12(2,3)11-14-13-10(15-11)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3.
What are the key properties of 5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole?
5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole has a molecular weight of 220.34 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole is sourced from PubChem (CID 23262634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).