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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Related Compounds

5-(1-Phenylethyl)-1,3,4-thiadiazol-2-amine
CID 2772302
2-Methyl-5-phenyl-1,3,4-thiadiazole
CID 97425
5-Benzyl-1,3,4-thiadiazol-2-amine
CID 754823
5-(2-Phenylpropyl)-1,3,4-thiadiazol-2-amine
CID 3135848
2-Benzylsulfanyl-5-methyl-1,3,4-thiadiazole
CID 5158218
2-Bromo-5-(phenylmethyl)-1,3,4-thiadiazole
CID 63383842
(5-Benzyl-1,3,4-thiadiazol-2-yl)methanamine
CID 13684153
1,3,4-Thiadiazole, 2-isopropyl-5-phenyl-
CID 605161
2-Bromo-5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 63383904
2-(1-Chloroethyl)-5-phenyl-1,3,4-thiadiazole
CID 65696074
2-Ethyl-5-phenyl-1,3,4-thiadiazole
CID 58884869
2-Butan-2-yl-5-phenyl-1,3,4-thiadiazole
CID 59503100

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).