2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea

C10H11BrN4OS — CID 83115580

IUPAC2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea
SMILESNC(=O)NCCNc1nc2cc(Br)ccc2s1
InChIInChI=1S/C10H11BrN4OS/c11-6-1-2-8-7(5-6)15-10(17-8)14-4-3-13-9(12)16/h1-2,5H,3-4H2,(H,14,15)(H3,12,13,16)
InChIKeyZLKPFVSOQSNANN-UHFFFAOYSA-N
MW315.20 g/mol
LogP2.14
Rot. Bonds4

About 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea

2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea (PubChem CID 83115580) has the molecular formula C10H11BrN4OS and a molecular weight of 315.20 g/mol. Its IUPAC name is 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea
PubChem CID83115580
Molecular FormulaC10H11BrN4OS
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea
SMILESNC(=O)NCCNc1nc2cc(Br)ccc2s1
InChIInChI=1S/C10H11BrN4OS/c11-6-1-2-8-7(5-6)15-10(17-8)14-4-3-13-9(12)16/h1-2,5H,3-4H2,(H,14,15)(H3,12,13,16)
InChIKeyZLKPFVSOQSNANN-UHFFFAOYSA-N
XLogP2.14
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide
CID 43553812
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
CID 61295192
2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115817
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115427
5-bromo-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-2-amine
CID 63227279
5-bromo-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
CID 113487887
5-bromo-N-(4,4,4-trifluorobutyl)-1,3-benzothiazol-2-amine
CID 115520932
N-(5-bromo-1,3-benzothiazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43306522
5-bromo-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazol-2-amine
CID 114169760
N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62979402
4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide
CID 60864154
3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
CID 83114642

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea?
The IUPAC name of 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea (CID 83115580) is 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea.
What is the SMILES notation for 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea?
The canonical SMILES for 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea is NC(=O)NCCNc1nc2cc(Br)ccc2s1.
What is the InChIKey of 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea?
The InChIKey is ZLKPFVSOQSNANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4OS/c11-6-1-2-8-7(5-6)15-10(17-8)14-4-3-13-9(12)16/h1-2,5H,3-4H2,(H,14,15)(H3,12,13,16).
What are the key properties of 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea?
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea has a molecular weight of 315.20 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea is sourced from PubChem (CID 83115580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).