3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea

C15H14N4O2S — CID 753167

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(N(C)C(=O)Nc2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H14N4O2S/c1-19(11-4-6-12(21-2)7-5-11)15(20)16-10-3-8-13-14(9-10)18-22-17-13/h3-9H,1-2H3,(H,16,20)
InChIKeyRNSGPJXHNMALFZ-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.37
Rot. Bonds3

About 3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea

3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea (PubChem CID 753167) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea
PubChem CID753167
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(N(C)C(=O)Nc2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H14N4O2S/c1-19(11-4-6-12(21-2)7-5-11)15(20)16-10-3-8-13-14(9-10)18-22-17-13/h3-9H,1-2H3,(H,16,20)
InChIKeyRNSGPJXHNMALFZ-UHFFFAOYSA-N
XLogP3.37
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea (CID 753167) is 3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea is COc1ccc(N(C)C(=O)Nc2ccc3nsnc3c2)cc1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea?
The InChIKey is RNSGPJXHNMALFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-19(11-4-6-12(21-2)7-5-11)15(20)16-10-3-8-13-14(9-10)18-22-17-13/h3-9H,1-2H3,(H,16,20).
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea?
3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea has a molecular weight of 314.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 753167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).