Basic information
- CAS
104140-64-9- Standard SMILES
O=C(NC1=NSC2CCCCC12)Nc1ccc(Cl)c(Cl)c1- InChIKey
MIVKKWKTIIPNQZ-UHFFFAOYSA-N- Molecular formula
- C14H15Cl2N3OS
- Average molar mass
- 344.3 g/mol
- Monoisotopic mass
- 343.0312887
Names & identifiers
- Preferred name
- Urea, N-(3,4-dichlorophenyl)-N'-(3a,4,5,6,7,7a-hexahydro-1,2-benzisothiazol-3-yl)-
- IUPAC
- 1-(3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-yl)-3-(3,4-dichlorophenyl)urea
Names & synonyms
104140-64-9Urea, N-(3,4-dichlorophenyl)-N'-(3a,4,5,6,7,7a-hexahydro-1,2-benzisothiazol-3-yl)-DTXSID30908823N'-(3,4-Dichlorophenyl)-N-(hexahydro-1,2-benzothiazol-3(2H)-ylidene)carbamimidic acid
Database identifiers
- CAS
104140-64-9- PubChem CID
- 190751
- DTXSID
DTXSID30908823
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 78.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 434
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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