1-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylurea

C14H10BrN3OS — CID 873758

IUPAC1-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C14H10BrN3OS/c15-9-6-7-11-12(8-9)20-14(17-11)18-13(19)16-10-4-2-1-3-5-10/h1-8H,(H2,16,17,18,19)
InChIKeyODEVADLDRBGYGW-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.70
Rot. Bonds2

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

1-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylurea (PubChem CID 873758) has the molecular formula C14H10BrN3OS and a molecular weight of 348.23 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylurea
PubChem CID873758
Molecular FormulaC14H10BrN3OS
Molecular Weight348.23 g/mol
Exact Mass346.97
IUPAC Name1-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C14H10BrN3OS/c15-9-6-7-11-12(8-9)20-14(17-11)18-13(19)16-10-4-2-1-3-5-10/h1-8H,(H2,16,17,18,19)
InChIKeyODEVADLDRBGYGW-UHFFFAOYSA-N
XLogP4.70
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.70
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-phenylurea?
The IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylurea (CID 873758) is 1-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylurea.
What is the SMILES notation for 1-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylurea?
The canonical SMILES for 1-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylurea is O=C(Nc1ccccc1)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylurea?
The InChIKey is ODEVADLDRBGYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3OS/c15-9-6-7-11-12(8-9)20-14(17-11)18-13(19)16-10-4-2-1-3-5-10/h1-8H,(H2,16,17,18,19).
What are the key properties of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylurea?
1-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylurea has a molecular weight of 348.23 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-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylurea is sourced from PubChem (CID 873758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).