3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea

C23H26F3N3O2S — CID 13269421

IUPAC3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea
SMILESCCC(C)N(C(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1)C(C)CC
InChIInChI=1S/C23H26F3N3O2S/c1-5-14(3)29(15(4)6-2)22(30)28-17-7-9-20(19(12-17)23(24,25)26)31-18-8-10-21-16(11-18)13-27-32-21/h7-15H,5-6H2,1-4H3,(H,28,30)
InChIKeyBXLBGTNSTVPDOU-UHFFFAOYSA-N
MW465.54 g/mol
LogP7.54
Rot. Bonds7

About 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea

3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea (PubChem CID 13269421) has the molecular formula C23H26F3N3O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea.

Molecular Properties

Compound Name3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea
PubChem CID13269421
Molecular FormulaC23H26F3N3O2S
Molecular Weight465.54 g/mol
Exact Mass465.17
IUPAC Name3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea
SMILESCCC(C)N(C(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1)C(C)CC
InChIInChI=1S/C23H26F3N3O2S/c1-5-14(3)29(15(4)6-2)22(30)28-17-7-9-20(19(12-17)23(24,25)26)31-18-8-10-21-16(11-18)13-27-32-21/h7-15H,5-6H2,1-4H3,(H,28,30)
InChIKeyBXLBGTNSTVPDOU-UHFFFAOYSA-N
XLogP7.54
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea with MolForge

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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-diethylurea
CID 13269419
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-di(butan-2-yl)urea?
The IUPAC name of 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea (CID 13269421) is 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea.
What is the SMILES notation for 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea?
The canonical SMILES for 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea is CCC(C)N(C(=O)Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1)C(C)CC.
What is the InChIKey of 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea?
The InChIKey is BXLBGTNSTVPDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2S/c1-5-14(3)29(15(4)6-2)22(30)28-17-7-9-20(19(12-17)23(24,25)26)31-18-8-10-21-16(11-18)13-27-32-21/h7-15H,5-6H2,1-4H3,(H,28,30).
What are the key properties of 3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea?
3-[4-(1,2-benzothiazol-5-yloxy)-3-(trifluoromethyl)phenyl]-1,1-di(butan-2-yl)urea has a molecular weight of 465.54 g/mol, XLogP of 7.54, 7 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-di(butan-2-yl)urea is sourced from PubChem (CID 13269421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).