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

C18H16F3N3OS — CID 121082871

IUPAC1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)c1cccc2sc(NC(=O)Nc3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C18H16F3N3OS/c1-10(2)13-7-4-8-14-15(13)23-17(26-14)24-16(25)22-12-6-3-5-11(9-12)18(19,20)21/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyQAGIPPAGQNHLQE-UHFFFAOYSA-N
MW379.41 g/mol
LogP6.08
Rot. Bonds3

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

1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 121082871) has the molecular formula C18H16F3N3OS and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID121082871
Molecular FormulaC18H16F3N3OS
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)c1cccc2sc(NC(=O)Nc3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C18H16F3N3OS/c1-10(2)13-7-4-8-14-15(13)23-17(26-14)24-16(25)22-12-6-3-5-11(9-12)18(19,20)21/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyQAGIPPAGQNHLQE-UHFFFAOYSA-N
XLogP6.08
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.41
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082738
1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082158
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 43990025
1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121081370
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082445
1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082576
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 16938450
1-[3-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 4279080
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938385
1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082295
1-cyclopentyl-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121082874
1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121081368

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 121082871) is 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is CC(C)c1cccc2sc(NC(=O)Nc3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QAGIPPAGQNHLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS/c1-10(2)13-7-4-8-14-15(13)23-17(26-14)24-16(25)22-12-6-3-5-11(9-12)18(19,20)21/h3-10H,1-2H3,(H2,22,23,24,25).
What are the key properties of 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 379.41 g/mol, XLogP of 6.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121082871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).