1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea

C17H16BrN3OS — CID 78874737

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea
SMILESCc1ccc(NC(=O)N(C)Cc2nc3ccccc3s2)cc1Br
InChIInChI=1S/C17H16BrN3OS/c1-11-7-8-12(9-13(11)18)19-17(22)21(2)10-16-20-14-5-3-4-6-15(14)23-16/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeySNWCOZPDOCADCJ-UHFFFAOYSA-N
MW390.31 g/mol
LogP5.03
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea

1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea (PubChem CID 78874737) 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-(3-bromo-4-methylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea
PubChem CID78874737
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea
SMILESCc1ccc(NC(=O)N(C)Cc2nc3ccccc3s2)cc1Br
InChIInChI=1S/C17H16BrN3OS/c1-11-7-8-12(9-13(11)18)19-17(22)21(2)10-16-20-14-5-3-4-6-15(14)23-16/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeySNWCOZPDOCADCJ-UHFFFAOYSA-N
XLogP5.03
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717
1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea
CID 86987424
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825489
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 47148467
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 33421773
1-(1,3-benzothiazol-2-ylmethyl)-3-[2-[2-(dimethylamino)ethyl]-5-methylpyrazol-3-yl]-1-methylurea
CID 72936354
3-(3-bromo-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-methylurea
CID 78874633
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide
CID 8801611
5-acetamido-N-(1,3-benzothiazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 24611300
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylacetamide
CID 9328120
N-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-N,5-dimethylthiophene-2-carboxamide
CID 9393068

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea (CID 78874737) is 1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea is Cc1ccc(NC(=O)N(C)Cc2nc3ccccc3s2)cc1Br.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea?
The InChIKey is SNWCOZPDOCADCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3OS/c1-11-7-8-12(9-13(11)18)19-17(22)21(2)10-16-20-14-5-3-4-6-15(14)23-16/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea?
1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea has a molecular weight of 390.31 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea is sourced from PubChem (CID 78874737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).