2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole

C13H15FN2S — CID 58101155

IUPAC2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C13H15FN2S/c1-13(2,3)12-16-15-11(17-12)8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3
InChIKeyZFPNSPVLMFTTAP-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.57
Rot. Bonds2

About 2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole

2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (PubChem CID 58101155) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
PubChem CID58101155
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C13H15FN2S/c1-13(2,3)12-16-15-11(17-12)8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3
InChIKeyZFPNSPVLMFTTAP-UHFFFAOYSA-N
XLogP3.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (CID 58101155) is 2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is CC(C)(C)c1nnc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The InChIKey is ZFPNSPVLMFTTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S/c1-13(2,3)12-16-15-11(17-12)8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole has a molecular weight of 250.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 58101155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).