1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H14F3N3OS — CID 46381159

IUPAC1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N3OS/c22-21(23,24)14-4-3-5-16(12-14)26-20(28)25-15-10-8-13(9-11-15)19-27-17-6-1-2-7-18(17)29-19/h1-12H,(H2,25,26,28)
InChIKeyLPCXIXUDZIOLMH-UHFFFAOYSA-N
MW413.42 g/mol
LogP6.63
Rot. Bonds3

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

1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 46381159) has the molecular formula C21H14F3N3OS and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID46381159
Molecular FormulaC21H14F3N3OS
Molecular Weight413.42 g/mol
Exact Mass413.08
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N3OS/c22-21(23,24)14-4-3-5-16(12-14)26-20(28)25-15-10-8-13(9-11-15)19-27-17-6-1-2-7-18(17)29-19/h1-12H,(H2,25,26,28)
InChIKeyLPCXIXUDZIOLMH-UHFFFAOYSA-N
XLogP6.63
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.42
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 46381130
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dimethylphenyl)urea
CID 46381150
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 2738352
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide
CID 9349652
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea
CID 46381228
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894586
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 46381159) is 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LPCXIXUDZIOLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3OS/c22-21(23,24)14-4-3-5-16(12-14)26-20(28)25-15-10-8-13(9-11-15)19-27-17-6-1-2-7-18(17)29-19/h1-12H,(H2,25,26,28).
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 413.42 g/mol, XLogP of 6.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46381159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).