1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea

C13H16N4O2S2 — CID 3779522

IUPAC1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESCCOc1ccc(NC(=O)Nc2nc(SCC)ns2)cc1
InChIInChI=1S/C13H16N4O2S2/c1-3-19-10-7-5-9(6-8-10)14-11(18)15-12-16-13(17-21-12)20-4-2/h5-8H,3-4H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyLWUDFYXDCVQEFW-UHFFFAOYSA-N
MW324.43 g/mol
LogP3.69
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea

1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 3779522) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID3779522
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESCCOc1ccc(NC(=O)Nc2nc(SCC)ns2)cc1
InChIInChI=1S/C13H16N4O2S2/c1-3-19-10-7-5-9(6-8-10)14-11(18)15-12-16-13(17-21-12)20-4-2/h5-8H,3-4H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyLWUDFYXDCVQEFW-UHFFFAOYSA-N
XLogP3.69
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea (CID 3779522) is 1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea is CCOc1ccc(NC(=O)Nc2nc(SCC)ns2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is LWUDFYXDCVQEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-3-19-10-7-5-9(6-8-10)14-11(18)15-12-16-13(17-21-12)20-4-2/h5-8H,3-4H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 324.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 3779522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).