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

C15H14N4O2S — CID 753202

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H14N4O2S/c1-2-21-12-6-3-10(4-7-12)16-15(20)17-11-5-8-13-14(9-11)19-22-18-13/h3-9H,2H2,1H3,(H2,16,17,20)
InChIKeyYCEOUTUJJXSJHY-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.73
Rot. Bonds4

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

1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)urea (PubChem CID 753202) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)urea
PubChem CID753202
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H14N4O2S/c1-2-21-12-6-3-10(4-7-12)16-15(20)17-11-5-8-13-14(9-11)19-22-18-13/h3-9H,2H2,1H3,(H2,16,17,20)
InChIKeyYCEOUTUJJXSJHY-UHFFFAOYSA-N
XLogP3.73
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)urea (CID 753202) is 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)urea?
The InChIKey is YCEOUTUJJXSJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-2-21-12-6-3-10(4-7-12)16-15(20)17-11-5-8-13-14(9-11)19-22-18-13/h3-9H,2H2,1H3,(H2,16,17,20).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)urea?
1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)urea has a molecular weight of 314.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 753202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).