2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole

C12H16N2S — CID 4084826

IUPAC2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole
SMILESCCCC1(C)NN=C(c2ccccc2)S1
InChIInChI=1S/C12H16N2S/c1-3-9-12(2)14-13-11(15-12)10-7-5-4-6-8-10/h4-8,14H,3,9H2,1-2H3
InChIKeyICCDEVOAINPBJG-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.20
Rot. Bonds3

About 2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole

2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole (PubChem CID 4084826) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole
PubChem CID4084826
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole
SMILESCCCC1(C)NN=C(c2ccccc2)S1
InChIInChI=1S/C12H16N2S/c1-3-9-12(2)14-13-11(15-12)10-7-5-4-6-8-10/h4-8,14H,3,9H2,1-2H3
InChIKeyICCDEVOAINPBJG-UHFFFAOYSA-N
XLogP3.20
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole (CID 4084826) is 2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole is CCCC1(C)NN=C(c2ccccc2)S1.
What is the InChIKey of 2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole?
The InChIKey is ICCDEVOAINPBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-3-9-12(2)14-13-11(15-12)10-7-5-4-6-8-10/h4-8,14H,3,9H2,1-2H3.
What are the key properties of 2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole?
2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole has a molecular weight of 220.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole is sourced from PubChem (CID 4084826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).