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

C16H12F3N3OS2 — CID 121082738

IUPAC1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCSc1cccc2sc(NC(=O)Nc3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H12F3N3OS2/c1-24-11-6-3-7-12-13(11)21-15(25-12)22-14(23)20-10-5-2-4-9(8-10)16(17,18)19/h2-8H,1H3,(H2,20,21,22,23)
InChIKeyFUHNTXXDENKJJY-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.68
Rot. Bonds3

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

1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 121082738) has the molecular formula C16H12F3N3OS2 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID121082738
Molecular FormulaC16H12F3N3OS2
Molecular Weight383.42 g/mol
Exact Mass383.04
IUPAC Name1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCSc1cccc2sc(NC(=O)Nc3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H12F3N3OS2/c1-24-11-6-3-7-12-13(11)21-15(25-12)22-14(23)20-10-5-2-4-9(8-10)16(17,18)19/h2-8H,1H3,(H2,20,21,22,23)
InChIKeyFUHNTXXDENKJJY-UHFFFAOYSA-N
XLogP5.68
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082871
1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082158
1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081214
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082445
1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082734
1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082295
2,6-difluoro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615215
1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082576
1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081206
1-[3-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 4279080
1-(4-methyl-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 178016569
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 121082738) is 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is CSc1cccc2sc(NC(=O)Nc3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FUHNTXXDENKJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS2/c1-24-11-6-3-7-12-13(11)21-15(25-12)22-14(23)20-10-5-2-4-9(8-10)16(17,18)19/h2-8H,1H3,(H2,20,21,22,23).
What are the key properties of 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 383.42 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121082738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).