2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole

C12H13FN2S — CID 59392868

IUPAC2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C12H13FN2S/c1-8(2)12-15-14-11(16-12)7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyDXLMUQBBMVDDRH-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.39
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole

2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 59392868) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID59392868
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C12H13FN2S/c1-8(2)12-15-14-11(16-12)7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyDXLMUQBBMVDDRH-UHFFFAOYSA-N
XLogP3.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole (CID 59392868) is 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole is CC(C)c1nnc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is DXLMUQBBMVDDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S/c1-8(2)12-15-14-11(16-12)7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 236.31 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 59392868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).