1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea

C16H14FN3OS — CID 121080751

IUPAC1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2nc3c(F)cccc3s2)c1
InChIInChI=1S/C16H14FN3OS/c1-9-6-10(2)8-11(7-9)18-15(21)20-16-19-14-12(17)4-3-5-13(14)22-16/h3-8H,1-2H3,(H2,18,19,20,21)
InChIKeyDAMIZXIRRGCQJF-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.70
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea

1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea (PubChem CID 121080751) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
PubChem CID121080751
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2nc3c(F)cccc3s2)c1
InChIInChI=1S/C16H14FN3OS/c1-9-6-10(2)8-11(7-9)18-15(21)20-16-19-14-12(17)4-3-5-13(14)22-16/h3-8H,1-2H3,(H2,18,19,20,21)
InChIKeyDAMIZXIRRGCQJF-UHFFFAOYSA-N
XLogP4.70
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081214
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080705
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080315
1-(4-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
CID 121082399
N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 7193256
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 53269402
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methoxyacetamide
CID 53269300
1-(3,5-dimethylphenyl)-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea
CID 121080529
1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082734
1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
CID 121082406
1-(4-ethyl-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)urea
CID 121082547
3-(dimethylamino)-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 121082993

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea (CID 121080751) is 1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea is Cc1cc(C)cc(NC(=O)Nc2nc3c(F)cccc3s2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea?
The InChIKey is DAMIZXIRRGCQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c1-9-6-10(2)8-11(7-9)18-15(21)20-16-19-14-12(17)4-3-5-13(14)22-16/h3-8H,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea?
1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea has a molecular weight of 315.37 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121080751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).