1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea

C13H10N4OS — CID 748227

IUPAC1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc2nsnc12
InChIInChI=1S/C13H10N4OS/c18-13(14-9-5-2-1-3-6-9)15-10-7-4-8-11-12(10)17-19-16-11/h1-8H,(H2,14,15,18)
InChIKeySSGUWQAALJPDJC-UHFFFAOYSA-N
MW270.32 g/mol
LogP3.34
Rot. Bonds2

About 1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea

1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea (PubChem CID 748227) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea
PubChem CID748227
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc2nsnc12
InChIInChI=1S/C13H10N4OS/c18-13(14-9-5-2-1-3-6-9)15-10-7-4-8-11-12(10)17-19-16-11/h1-8H,(H2,14,15,18)
InChIKeySSGUWQAALJPDJC-UHFFFAOYSA-N
XLogP3.34
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea (CID 748227) is 1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc2nsnc12.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea?
The InChIKey is SSGUWQAALJPDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS/c18-13(14-9-5-2-1-3-6-9)15-10-7-4-8-11-12(10)17-19-16-11/h1-8H,(H2,14,15,18).
What are the key properties of 1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea?
1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea has a molecular weight of 270.32 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-yl)-3-phenylurea is sourced from PubChem (CID 748227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).