1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea

C15H11F2N3OS2 — CID 121082734

IUPAC1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
SMILESCSc1cccc2sc(NC(=O)Nc3c(F)cccc3F)nc12
InChIInChI=1S/C15H11F2N3OS2/c1-22-10-6-3-7-11-13(10)19-15(23-11)20-14(21)18-12-8(16)4-2-5-9(12)17/h2-7H,1H3,(H2,18,19,20,21)
InChIKeyIWVRWZFLAXRNFS-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.94
Rot. Bonds3

About 1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea

1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea (PubChem CID 121082734) has the molecular formula C15H11F2N3OS2 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
PubChem CID121082734
Molecular FormulaC15H11F2N3OS2
Molecular Weight351.40 g/mol
Exact Mass351.03
IUPAC Name1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
SMILESCSc1cccc2sc(NC(=O)Nc3c(F)cccc3F)nc12
InChIInChI=1S/C15H11F2N3OS2/c1-22-10-6-3-7-11-13(10)19-15(23-11)20-14(21)18-12-8(16)4-2-5-9(12)17/h2-7H,1H3,(H2,18,19,20,21)
InChIKeyIWVRWZFLAXRNFS-UHFFFAOYSA-N
XLogP4.94
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-difluoro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615215
1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081214
1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081206
1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082738
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615162
2-bromo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615172
1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropyl)urea
CID 121081224
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147781
2-(4-methoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 8719256
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7615226
1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
CID 121080751
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propylthiadiazole-5-carboxamide
CID 121083329

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea (CID 121082734) is 1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea is CSc1cccc2sc(NC(=O)Nc3c(F)cccc3F)nc12.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is IWVRWZFLAXRNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3OS2/c1-22-10-6-3-7-11-13(10)19-15(23-11)20-14(21)18-12-8(16)4-2-5-9(12)17/h2-7H,1H3,(H2,18,19,20,21).
What are the key properties of 1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 351.40 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121082734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).