1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea

C10H8F3N3OS — CID 119053085

IUPAC1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ccc2sncc2c1
InChIInChI=1S/C10H8F3N3OS/c11-10(12,13)5-14-9(17)16-7-1-2-8-6(3-7)4-15-18-8/h1-4H,5H2,(H2,14,16,17)
InChIKeySSAQRJYGLUGLIX-UHFFFAOYSA-N
MW275.25 g/mol
LogP2.98
Rot. Bonds2

About 1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea

1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 119053085) has the molecular formula C10H8F3N3OS and a molecular weight of 275.25 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID119053085
Molecular FormulaC10H8F3N3OS
Molecular Weight275.25 g/mol
Exact Mass275.03
IUPAC Name1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ccc2sncc2c1
InChIInChI=1S/C10H8F3N3OS/c11-10(12,13)5-14-9(17)16-7-1-2-8-6(3-7)4-15-18-8/h1-4H,5H2,(H2,14,16,17)
InChIKeySSAQRJYGLUGLIX-UHFFFAOYSA-N
XLogP2.98
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea (CID 119053085) is 1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1ccc2sncc2c1.
What is the InChIKey of 1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is SSAQRJYGLUGLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3OS/c11-10(12,13)5-14-9(17)16-7-1-2-8-6(3-7)4-15-18-8/h1-4H,5H2,(H2,14,16,17).
What are the key properties of 1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 275.25 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazol-5-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 119053085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).