1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea

C17H16BrN3OS — CID 55748105

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea
SMILESCc1cc(Br)cc(C)c1NC(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C17H16BrN3OS/c1-10-7-12(18)8-11(2)16(10)21-17(22)19-9-15-20-13-5-3-4-6-14(13)23-15/h3-8H,9H2,1-2H3,(H2,19,21,22)
InChIKeyQXYKVPICENVOII-UHFFFAOYSA-N
MW390.31 g/mol
LogP5.00
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea

1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea (PubChem CID 55748105) has the molecular formula C17H16BrN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea
PubChem CID55748105
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea
SMILESCc1cc(Br)cc(C)c1NC(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C17H16BrN3OS/c1-10-7-12(18)8-11(2)16(10)21-17(22)19-9-15-20-13-5-3-4-6-14(13)23-15/h3-8H,9H2,1-2H3,(H2,19,21,22)
InChIKeyQXYKVPICENVOII-UHFFFAOYSA-N
XLogP5.00
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea
CID 55696785
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
CID 107573635
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-hydroxybenzamide
CID 43004261
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
CID 111337738
1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38167322
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 60954775
N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiophene-2-carboxamide
CID 18110635
1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695776
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea (CID 55748105) is 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea is Cc1cc(Br)cc(C)c1NC(=O)NCc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea?
The InChIKey is QXYKVPICENVOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3OS/c1-10-7-12(18)8-11(2)16(10)21-17(22)19-9-15-20-13-5-3-4-6-14(13)23-15/h3-8H,9H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea?
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea has a molecular weight of 390.31 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea is sourced from PubChem (CID 55748105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).