2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole

C14H18N2S — CID 19880000

IUPAC2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole
SMILESCCCCc1nnc(-c2ccc(CC)cc2)s1
InChIInChI=1S/C14H18N2S/c1-3-5-6-13-15-16-14(17-13)12-9-7-11(4-2)8-10-12/h7-10H,3-6H2,1-2H3
InChIKeySYOOBPMLLUNHJD-UHFFFAOYSA-N
MW246.38 g/mol
LogP4.11
Rot. Bonds5

About 2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole

2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole (PubChem CID 19880000) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole
PubChem CID19880000
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole
SMILESCCCCc1nnc(-c2ccc(CC)cc2)s1
InChIInChI=1S/C14H18N2S/c1-3-5-6-13-15-16-14(17-13)12-9-7-11(4-2)8-10-12/h7-10H,3-6H2,1-2H3
InChIKeySYOOBPMLLUNHJD-UHFFFAOYSA-N
XLogP4.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole (CID 19880000) is 2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole is CCCCc1nnc(-c2ccc(CC)cc2)s1.
What is the InChIKey of 2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole?
The InChIKey is SYOOBPMLLUNHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-3-5-6-13-15-16-14(17-13)12-9-7-11(4-2)8-10-12/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole?
2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole has a molecular weight of 246.38 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 19880000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).