1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea

C14H9F3N4O2S — CID 42545339

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc2nsnc2c1
InChIInChI=1S/C14H9F3N4O2S/c15-14(16,17)23-10-4-1-8(2-5-10)18-13(22)19-9-3-6-11-12(7-9)21-24-20-11/h1-7H,(H2,18,19,22)
InChIKeyUHNVBLMVHXXOOB-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.23
Rot. Bonds3

About 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 42545339) has the molecular formula C14H9F3N4O2S and a molecular weight of 354.31 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID42545339
Molecular FormulaC14H9F3N4O2S
Molecular Weight354.31 g/mol
Exact Mass354.04
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc2nsnc2c1
InChIInChI=1S/C14H9F3N4O2S/c15-14(16,17)23-10-4-1-8(2-5-10)18-13(22)19-9-3-6-11-12(7-9)21-24-20-11/h1-7H,(H2,18,19,22)
InChIKeyUHNVBLMVHXXOOB-UHFFFAOYSA-N
XLogP4.23
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.23
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-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 42545339) is 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is UHNVBLMVHXXOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2S/c15-14(16,17)23-10-4-1-8(2-5-10)18-13(22)19-9-3-6-11-12(7-9)21-24-20-11/h1-7H,(H2,18,19,22).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 354.31 g/mol, XLogP of 4.23, 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-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 42545339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).