2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene

C20H22N2S — CID 19879958

IUPAC2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene
SMILESCCCc1cc2ccc1=2.CCc1ccc(-c2nnc(C)s2)cc1
InChIInChI=1S/C11H12N2S.C9H10/c1-3-9-4-6-10(7-5-9)11-13-12-8(2)14-11;1-2-3-7-6-8-4-5-9(7)8/h4-7H,3H2,1-2H3;4-6H,2-3H2,1H3
InChIKeyFRHLVWMADQKHOW-UHFFFAOYSA-N
MW322.48 g/mol
LogP5.32
Rot. Bonds4

About 2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene

2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene (PubChem CID 19879958) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene.

Molecular Properties

Compound Name2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene
PubChem CID19879958
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene
SMILESCCCc1cc2ccc1=2.CCc1ccc(-c2nnc(C)s2)cc1
InChIInChI=1S/C11H12N2S.C9H10/c1-3-9-4-6-10(7-5-9)11-13-12-8(2)14-11;1-2-3-7-6-8-4-5-9(7)8/h4-7H,3H2,1-2H3;4-6H,2-3H2,1H3
InChIKeyFRHLVWMADQKHOW-UHFFFAOYSA-N
XLogP5.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene?
The IUPAC name of 2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene (CID 19879958) is 2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene.
What is the SMILES notation for 2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene?
The canonical SMILES for 2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene is CCCc1cc2ccc1=2.CCc1ccc(-c2nnc(C)s2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene?
The InChIKey is FRHLVWMADQKHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S.C9H10/c1-3-9-4-6-10(7-5-9)11-13-12-8(2)14-11;1-2-3-7-6-8-4-5-9(7)8/h4-7H,3H2,1-2H3;4-6H,2-3H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene?
2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene has a molecular weight of 322.48 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene is sourced from PubChem (CID 19879958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).