2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole

C12H14N2S — CID 70889353

IUPAC2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole
SMILESCCc1cccc(Cc2nnc(C)s2)c1
InChIInChI=1S/C12H14N2S/c1-3-10-5-4-6-11(7-10)8-12-14-13-9(2)15-12/h4-7H,3,8H2,1-2H3
InChIKeyAAWIMDQHULAVCB-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.00
Rot. Bonds3

About 2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole

2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 70889353) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole
PubChem CID70889353
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole
SMILESCCc1cccc(Cc2nnc(C)s2)c1
InChIInChI=1S/C12H14N2S/c1-3-10-5-4-6-11(7-10)8-12-14-13-9(2)15-12/h4-7H,3,8H2,1-2H3
InChIKeyAAWIMDQHULAVCB-UHFFFAOYSA-N
XLogP3.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole (CID 70889353) is 2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole is CCc1cccc(Cc2nnc(C)s2)c1.
What is the InChIKey of 2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is AAWIMDQHULAVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-3-10-5-4-6-11(7-10)8-12-14-13-9(2)15-12/h4-7H,3,8H2,1-2H3.
What are the key properties of 2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole?
2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 218.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylphenyl)methyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 70889353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).