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

C13H8Cl2N4OS — CID 3784740

IUPAC1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc2snnc2c1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H8Cl2N4OS/c14-7-1-3-10(9(15)5-7)17-13(20)16-8-2-4-12-11(6-8)18-19-21-12/h1-6H,(H2,16,17,20)
InChIKeyHRLDDHFOKPRPLQ-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.64
Rot. Bonds2

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

1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea (PubChem CID 3784740) has the molecular formula C13H8Cl2N4OS and a molecular weight of 339.21 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea
PubChem CID3784740
Molecular FormulaC13H8Cl2N4OS
Molecular Weight339.21 g/mol
Exact Mass337.98
IUPAC Name1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc2snnc2c1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H8Cl2N4OS/c14-7-1-3-10(9(15)5-7)17-13(20)16-8-2-4-12-11(6-8)18-19-21-12/h1-6H,(H2,16,17,20)
InChIKeyHRLDDHFOKPRPLQ-UHFFFAOYSA-N
XLogP4.64
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea?
The IUPAC name of 1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea (CID 3784740) is 1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea is O=C(Nc1ccc2snnc2c1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea?
The InChIKey is HRLDDHFOKPRPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N4OS/c14-7-1-3-10(9(15)5-7)17-13(20)16-8-2-4-12-11(6-8)18-19-21-12/h1-6H,(H2,16,17,20).
What are the key properties of 1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea?
1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea has a molecular weight of 339.21 g/mol, XLogP of 4.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 3784740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).