1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea

C11H12BrN3OS — CID 121082176

IUPAC1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C11H12BrN3OS/c1-6(2)13-10(16)15-11-14-8-4-3-7(12)5-9(8)17-11/h3-6H,1-2H3,(H2,13,14,15,16)
InChIKeyCVGBHOHMRVMTHK-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.59
Rot. Bonds2

About 1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea

1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea (PubChem CID 121082176) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
PubChem CID121082176
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C11H12BrN3OS/c1-6(2)13-10(16)15-11-14-8-4-3-7(12)5-9(8)17-11/h3-6H,1-2H3,(H2,13,14,15,16)
InChIKeyCVGBHOHMRVMTHK-UHFFFAOYSA-N
XLogP3.59
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Methabenzthiazuron
CID 29216
Benzthiazuron
CID 16007
2-Benzothiazolamine, 6-bromo-
CID 85149
N-Methylbenzothiazol-2-amine
CID 28160
Bentaluron
CID 4408229
1-(1,3-Benzothiazol-2-yl)-3-phenylurea
CID 726342
N-2-Benzothiazolyl-N'-butylurea
CID 99178
1-(1,3-Benzothiazol-2-yl)-3-propylurea
CID 2130250
N-Ethyl-2-benzothiazolamine
CID 34201
N-Cyclohexyl-2-benzothiazol-amine
CID 591790
Acetamide, N-2-benzothiazolyl-
CID 350459
1-(1,3-Benzothiazol-2-yl)-3-cyclohexylurea
CID 762207

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea?
The IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea (CID 121082176) is 1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea is CC(C)NC(=O)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea?
The InChIKey is CVGBHOHMRVMTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-6(2)13-10(16)15-11-14-8-4-3-7(12)5-9(8)17-11/h3-6H,1-2H3,(H2,13,14,15,16).
What are the key properties of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea?
1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea has a molecular weight of 314.21 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzothiazol-2-yl)-3-propan-2-ylurea is sourced from PubChem (CID 121082176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).