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

C22H26N2S — CID 19879977

IUPAC2-(4-ethylphenyl)-5-propyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene
SMILESCCCc1cc2ccc1=2.CCCc1nnc(-c2ccc(CC)cc2)s1
InChIInChI=1S/C13H16N2S.C9H10/c1-3-5-12-14-15-13(16-12)11-8-6-10(4-2)7-9-11;1-2-3-7-6-8-4-5-9(7)8/h6-9H,3-5H2,1-2H3;4-6H,2-3H2,1H3
InChIKeyDSLWDESUTGKIBI-UHFFFAOYSA-N
MW350.53 g/mol
LogP5.96
Rot. Bonds6

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

2-(4-ethylphenyl)-5-propyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene (PubChem CID 19879977) has the molecular formula C22H26N2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-5-propyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene.

Molecular Properties

Compound Name2-(4-ethylphenyl)-5-propyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene
PubChem CID19879977
Molecular FormulaC22H26N2S
Molecular Weight350.53 g/mol
Exact Mass350.18
IUPAC Name2-(4-ethylphenyl)-5-propyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene
SMILESCCCc1cc2ccc1=2.CCCc1nnc(-c2ccc(CC)cc2)s1
InChIInChI=1S/C13H16N2S.C9H10/c1-3-5-12-14-15-13(16-12)11-8-6-10(4-2)7-9-11;1-2-3-7-6-8-4-5-9(7)8/h6-9H,3-5H2,1-2H3;4-6H,2-3H2,1H3
InChIKeyDSLWDESUTGKIBI-UHFFFAOYSA-N
XLogP5.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylphenyl)-5-methyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene
CID 19879958
2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole
CID 19880000
2-propyl-5-[6-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037272
2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037401
2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
CID 58037386
3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82133268
[5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine
CID 82360100
2-propyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 134955904
4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde
CID 58390902
2-butyl-5-[7-(5-butyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-decyl-5-[7-(5-decyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-hexyl-5-[7-(5-hexyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-nonyl-5-[7-(5-nonyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-octyl-5-[7-(5-octyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-pentyl-5-[7-(5-pentyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole;2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 161296818
2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
CID 58037405
2-[4-[(E)-hex-2-enoxy]phenyl]-5-propyl-1,3,4-thiadiazole
CID 23432245

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-5-propyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene?
The IUPAC name of 2-(4-ethylphenyl)-5-propyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene (CID 19879977) is 2-(4-ethylphenyl)-5-propyl-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-propyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene?
The canonical SMILES for 2-(4-ethylphenyl)-5-propyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene is CCCc1cc2ccc1=2.CCCc1nnc(-c2ccc(CC)cc2)s1.
What is the InChIKey of 2-(4-ethylphenyl)-5-propyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene?
The InChIKey is DSLWDESUTGKIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S.C9H10/c1-3-5-12-14-15-13(16-12)11-8-6-10(4-2)7-9-11;1-2-3-7-6-8-4-5-9(7)8/h6-9H,3-5H2,1-2H3;4-6H,2-3H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-5-propyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene?
2-(4-ethylphenyl)-5-propyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene has a molecular weight of 350.53 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-5-propyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene is sourced from PubChem (CID 19879977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).