[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea

C9H6F3N3O2S — CID 121230751

IUPAC[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
SMILESNC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)17-4-1-2-5-6(3-4)18-8(14-5)15-7(13)16/h1-3H,(H3,13,14,15,16)
InChIKeyOYIGUOBSFOCBGL-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.69
Rot. Bonds2

About [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea

[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea (PubChem CID 121230751) has the molecular formula C9H6F3N3O2S and a molecular weight of 277.23 g/mol. Its IUPAC name is [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
PubChem CID121230751
Molecular FormulaC9H6F3N3O2S
Molecular Weight277.23 g/mol
Exact Mass277.01
IUPAC Name[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
SMILESNC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)17-4-1-2-5-6(3-4)18-8(14-5)15-7(13)16/h1-3H,(H3,13,14,15,16)
InChIKeyOYIGUOBSFOCBGL-UHFFFAOYSA-N
XLogP2.69
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
CID 122625133
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
CID 55823981
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
2-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride
CID 145148920
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625153
2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348728
3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
CID 127049610

Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea (CID 121230751) is [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea is NC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The InChIKey is OYIGUOBSFOCBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2S/c10-9(11,12)17-4-1-2-5-6(3-4)18-8(14-5)15-7(13)16/h1-3H,(H3,13,14,15,16).
What are the key properties of [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea has a molecular weight of 277.23 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 121230751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).