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

C14H12N4O2S — CID 753204

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1
InChIInChI=1S/C14H12N4O2S/c1-20-11-5-2-9(3-6-11)15-14(19)16-10-4-7-12-13(8-10)18-21-17-12/h2-8H,1H3,(H2,15,16,19)
InChIKeyOGRCGUSIPZQJLP-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.34
Rot. Bonds3

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

1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)urea (PubChem CID 753204) 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-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)urea
PubChem CID753204
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1
InChIInChI=1S/C14H12N4O2S/c1-20-11-5-2-9(3-6-11)15-14(19)16-10-4-7-12-13(8-10)18-21-17-12/h2-8H,1H3,(H2,15,16,19)
InChIKeyOGRCGUSIPZQJLP-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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Related Compounds

N-(2,1,3-benzoxadiazol-5-yl)-N'-(4-methoxyphenyl)urea
CID 2823086
2-(4-Methoxyphenyl)-2H-1,2,3-benzotriazol-5-ylamine
CID 721101
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]propanamide
CID 876205
N-2,1,3-benzothiadiazol-5-yl-N'-(3-methoxyphenyl)urea
CID 753173
N-2,1,3-benzothiadiazol-5-yl-N'-(4-methoxyphenyl)thiourea
CID 753169
N-2,1,3-benzothiadiazol-5-yl-N'-(4-ethoxyphenyl)urea
CID 753202
N-[2-(4-methoxyphenyl)-5-benzotriazolyl]butanamide
CID 759619
N-2,1,3-benzothiadiazol-5-yl-N'-(4-ethoxyphenyl)thiourea
CID 804043
N-(4-ethoxyphenyl)-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea
CID 893343
1-(2-Methoxy-phenyl)-3-(1-methyl-1H-benzotriazol-5-yl)-urea
CID 893629
1-(3-Methoxy-phenyl)-3-(1-methyl-1H-benzotriazol-5-yl)-urea
CID 1084173
3-(2,1,3-Benzothiadiazol-5-yl)-1-(4-methoxyphenyl)-1-methylurea
CID 753167

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)urea (CID 753204) is 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-methoxyphenyl)urea?
The InChIKey is OGRCGUSIPZQJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-20-11-5-2-9(3-6-11)15-14(19)16-10-4-7-12-13(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-(4-methoxyphenyl)urea?
1-(2,1,3-benzothiadiazol-5-yl)-3-(4-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-(4-methoxyphenyl)urea is sourced from PubChem (CID 753204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).