1-Butyl-3-(6-ethyl-1,3-benzothiazol-2-yl)urea

HCID 2103199

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Basic information

CAS: 746631-41-4
Standard SMILES: CCCCNC(=O)Nc1nc2ccc(CC)cc2s1
InChIKey: ODKUBIXEWFXQQU-UHFFFAOYSA-N
Molecular formula: C14H19N3OS
Average molar mass: 277.39 g/mol
Monoisotopic mass: 277.12488341

Names & identifiers

Preferred name: 1-Butyl-3-(6-ethyl-1,3-benzothiazol-2-yl)urea
IUPAC: 1-butyl-3-(6-ethyl-1,3-benzothiazol-2-yl)urea

Names & synonyms

1-butyl-3-(6-ethyl-1,3-benzothiazol-2-yl)ureaMLS001033925CHEMBL1387991DTXSID201323413HMS2709C23AKOS034355013746631-41-4SMR000385820N-Butyl-N'-(6-ethyl-1,3-benzothiazol-2-yl)ureaZ44574240

Database identifiers

CAS: 746631-41-4
PubChem CID: 2103199
DTXSID: DTXSID201323413
ChEMBL: CHEMBL1387991

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 82.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 300

Experimental & physicochemical properties

Solubility0.7 [ug/mL] (The mean of the results at pH 7.4)

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