1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea

C12H14BrN3OS — CID 121082162

IUPAC1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C12H14BrN3OS/c1-12(2,3)16-10(17)15-11-14-8-5-4-7(13)6-9(8)18-11/h4-6H,1-3H3,(H2,14,15,16,17)
InChIKeyQMRUQJLRXWOWRR-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.98
Rot. Bonds1

About 1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea

1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea (PubChem CID 121082162) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea
PubChem CID121082162
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C12H14BrN3OS/c1-12(2,3)16-10(17)15-11-14-8-5-4-7(13)6-9(8)18-11/h4-6H,1-3H3,(H2,14,15,16,17)
InChIKeyQMRUQJLRXWOWRR-UHFFFAOYSA-N
XLogP3.98
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea?
The IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea (CID 121082162) is 1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea.
What is the SMILES notation for 1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea?
The canonical SMILES for 1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea is CC(C)(C)NC(=O)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea?
The InChIKey is QMRUQJLRXWOWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-12(2,3)16-10(17)15-11-14-8-5-4-7(13)6-9(8)18-11/h4-6H,1-3H3,(H2,14,15,16,17).
What are the key properties of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea?
1-(6-bromo-1,3-benzothiazol-2-yl)-3-tert-butylurea has a molecular weight of 328.24 g/mol, XLogP of 3.98, 1 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-tert-butylurea is sourced from PubChem (CID 121082162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).