Basic information
- CAS
722488-10-0- Standard SMILES
CCOc1ccc(NC(=S)Nc2cccc3cnccc23)cc1- InChIKey
VLNSVTSRPOFHBE-UHFFFAOYSA-N- Molecular formula
- C18H17N3OS
- Average molar mass
- 323.4 g/mol
- Monoisotopic mass
- 323.10923335
Overview
1-(4-ethoxyphenyl)-3-(5-isoquinolinyl)thiourea is a member of isoquinolines.
Names & identifiers
- Preferred name
- 1-(4-Ethoxyphenyl)-3-(5-isoquinolinyl)thiourea
- IUPAC
- 1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea
Names & synonyms
1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea1-(4-ethoxyphenyl)-3-(5-isoquinolinyl)thioureaMLS000389086SMR000255260CHEMBL1489723BDBM34814cid_2371973CHEBI:119888DTXSID701323682HMS2540D07AKOS0343767791-(5-isoquinolyl)-3-p-phenetyl-thiourea
Show more names
722488-10-01-(4-ethoxyphenyl)-3-isoquinolin-5-yl-thioureaN-(4-Ethoxyphenyl)-N'-isoquinolin-5-ylthioureaQ27207600Z45800149
Database identifiers
- CAS
722488-10-0- PubChem CID
- 2371973
- DTXSID
DTXSID701323682- ChEMBL
CHEMBL1489723- ChEBI
CHEBI:119888
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 78.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 384
Experimental & physicochemical properties
Solubility24.6 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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