1-(2,1,3-benzothiadiazol-5-yl)-3-(3-methoxyphenyl)urea

C14H12N4O2S — CID 753173

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3nsnc3c2)c1
InChIInChI=1S/C14H12N4O2S/c1-20-11-4-2-3-9(7-11)15-14(19)16-10-5-6-12-13(8-10)18-21-17-12/h2-8H,1H3,(H2,15,16,19)
InChIKeyPFYSGWHVDDCZEQ-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.34
Rot. Bonds3

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

1-(2,1,3-benzothiadiazol-5-yl)-3-(3-methoxyphenyl)urea (PubChem CID 753173) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-3-(3-methoxyphenyl)urea
PubChem CID753173
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3nsnc3c2)c1
InChIInChI=1S/C14H12N4O2S/c1-20-11-4-2-3-9(7-11)15-14(19)16-10-5-6-12-13(8-10)18-21-17-12/h2-8H,1H3,(H2,15,16,19)
InChIKeyPFYSGWHVDDCZEQ-UHFFFAOYSA-N
XLogP3.34
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.34
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-(3-methoxyphenyl)urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-methoxyphenyl)urea (CID 753173) is 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc3nsnc3c2)c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-methoxyphenyl)urea?
The InChIKey is PFYSGWHVDDCZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-20-11-4-2-3-9(7-11)15-14(19)16-10-5-6-12-13(8-10)18-21-17-12/h2-8H,1H3,(H2,15,16,19).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-3-(3-methoxyphenyl)urea?
1-(2,1,3-benzothiadiazol-5-yl)-3-(3-methoxyphenyl)urea has a molecular weight of 300.34 g/mol, XLogP of 3.34, 3 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-(3-methoxyphenyl)urea is sourced from PubChem (CID 753173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).