3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea

C19H18F3N3O2S — CID 13269419

IUPAC3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O2S/c1-3-25(4-2)18(26)24-13-5-7-16(15(10-13)19(20,21)22)27-14-6-8-17-12(9-14)11-23-28-17/h5-11H,3-4H2,1-2H3,(H,24,26)
InChIKeyCCSGQURQNSPTBT-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.98
Rot. Bonds5

About 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea

3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea (PubChem CID 13269419) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea
PubChem CID13269419
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O2S/c1-3-25(4-2)18(26)24-13-5-7-16(15(10-13)19(20,21)22)27-14-6-8-17-12(9-14)11-23-28-17/h5-11H,3-4H2,1-2H3,(H,24,26)
InChIKeyCCSGQURQNSPTBT-UHFFFAOYSA-N
XLogP5.98
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzenamine, 4-(1,2-benzisothiazol-5-yloxy)-3-(trifluoromethyl)-
CID 13269402
5-(4'-Methylaminocarbonylamino-2'-trifluoromethylphenoxy)-benzisothiazole
CID 13269415
1-[4-(1,2-Benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-propan-2-ylurea
CID 13269416
5-(4'-Dimethylaminocarbonylamino-2'-trifluoromethylphenoxy)-benzisothiazole
CID 13269417
3-[4-(1,2-Benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea
CID 13269421
1,2-Benzisothiazole, 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-
CID 23320449
N-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
CID 23320452
5-[4'-(N-methoxy-N-methylaminocarbonylamino)-2'-trifluoromethylphenoxy]-benzisothiazole
CID 53826873
1-[4-(1,2-Benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1-ethyl-3-(2-methylprop-2-enyl)urea
CID 70516172
1-[4-(1,2-Benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-3-cyclohexyl-1-methylurea
CID 70520520
1,1-Diethyl-3-[5-[2-(trifluoromethyl)phenoxy]-1,2-benzothiazol-4-yl]urea
CID 70520914
N-{4-[(1,2-Benzothiazol-5-yl)oxy]phenyl}-N'-methylurea
CID 13269403

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea?
The IUPAC name of 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea (CID 13269419) is 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea?
The canonical SMILES for 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea?
The InChIKey is CCSGQURQNSPTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c1-3-25(4-2)18(26)24-13-5-7-16(15(10-13)19(20,21)22)27-14-6-8-17-12(9-14)11-23-28-17/h5-11H,3-4H2,1-2H3,(H,24,26).
What are the key properties of 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea?
3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea has a molecular weight of 409.43 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-diethylurea is sourced from PubChem (CID 13269419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).