3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine

C13H17N3S — CID 65268471

IUPAC3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCNc1nc(-c2ccc(CC)cc2)ns1
InChIInChI=1S/C13H17N3S/c1-3-9-14-13-15-12(16-17-13)11-7-5-10(4-2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,15,16)
InChIKeyPVBNAFXSJVKHSJ-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.59
Rot. Bonds5

About 3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine

3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine (PubChem CID 65268471) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine
PubChem CID65268471
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCNc1nc(-c2ccc(CC)cc2)ns1
InChIInChI=1S/C13H17N3S/c1-3-9-14-13-15-12(16-17-13)11-7-5-10(4-2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,15,16)
InChIKeyPVBNAFXSJVKHSJ-UHFFFAOYSA-N
XLogP3.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine (CID 65268471) is 3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine is CCCNc1nc(-c2ccc(CC)cc2)ns1.
What is the InChIKey of 3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine?
The InChIKey is PVBNAFXSJVKHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-3-9-14-13-15-12(16-17-13)11-7-5-10(4-2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,15,16).
What are the key properties of 3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine?
3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine has a molecular weight of 247.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-N-propyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).