1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea

C16H14FN3OS — CID 4525019

IUPAC1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea
SMILESCc1cc2nc(NC(=O)Nc3cccc(F)c3)sc2cc1C
InChIInChI=1S/C16H14FN3OS/c1-9-6-13-14(7-10(9)2)22-16(19-13)20-15(21)18-12-5-3-4-11(17)8-12/h3-8H,1-2H3,(H2,18,19,20,21)
InChIKeyOOVDEFJCULGBLC-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.70
Rot. Bonds2

About 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea

1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea (PubChem CID 4525019) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea
PubChem CID4525019
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea
SMILESCc1cc2nc(NC(=O)Nc3cccc(F)c3)sc2cc1C
InChIInChI=1S/C16H14FN3OS/c1-9-6-13-14(7-10(9)2)22-16(19-13)20-15(21)18-12-5-3-4-11(17)8-12/h3-8H,1-2H3,(H2,18,19,20,21)
InChIKeyOOVDEFJCULGBLC-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-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 17383803
1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081073
1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 29277539
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea
CID 14578292
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
N-[6-[3-(3-fluoroanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
CID 46289542
3-(18F)fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)(18F)benzamide
CID 46224235
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524891
1-(3-fluorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 56725378
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
CID 24970910
2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7524836
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea?
The IUPAC name of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea (CID 4525019) is 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea is Cc1cc2nc(NC(=O)Nc3cccc(F)c3)sc2cc1C.
What is the InChIKey of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea?
The InChIKey is OOVDEFJCULGBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c1-9-6-13-14(7-10(9)2)22-16(19-13)20-15(21)18-12-5-3-4-11(17)8-12/h3-8H,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea?
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)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-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea is sourced from PubChem (CID 4525019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).