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

C16H12F3N3OS — CID 11268163

IUPAC1-(1,2-benzothiazol-5-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Nc1ccc2sncc2c1
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)12-3-1-10(2-4-12)8-20-15(23)22-13-5-6-14-11(7-13)9-21-24-14/h1-7,9H,8H2,(H2,20,22,23)
InChIKeyZKHZJGDJWVTEDF-UHFFFAOYSA-N
MW351.35 g/mol
LogP4.64
Rot. Bonds3

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

1-(1,2-benzothiazol-5-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 11268163) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-5-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1,2-benzothiazol-5-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID11268163
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name1-(1,2-benzothiazol-5-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Nc1ccc2sncc2c1
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)12-3-1-10(2-4-12)8-20-15(23)22-13-5-6-14-11(7-13)9-21-24-14/h1-7,9H,8H2,(H2,20,22,23)
InChIKeyZKHZJGDJWVTEDF-UHFFFAOYSA-N
XLogP4.64
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazol-5-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1,2-benzothiazol-5-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 11268163) is 1-(1,2-benzothiazol-5-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1,2-benzothiazol-5-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1,2-benzothiazol-5-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)cc1)Nc1ccc2sncc2c1.
What is the InChIKey of 1-(1,2-benzothiazol-5-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is ZKHZJGDJWVTEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c17-16(18,19)12-3-1-10(2-4-12)8-20-15(23)22-13-5-6-14-11(7-13)9-21-24-14/h1-7,9H,8H2,(H2,20,22,23).
What are the key properties of 1-(1,2-benzothiazol-5-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-(1,2-benzothiazol-5-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 351.35 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazol-5-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 11268163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).