Basic information
- CAS
62097-97-6- Standard SMILES
CCCCNC(=O)Oc1ccc(N=C=S)cc1- InChIKey
QEAVUJXULGDURP-UHFFFAOYSA-N- Molecular formula
- C12H14N2O2S
- Average molar mass
- 250.32 g/mol
- Monoisotopic mass
- 250.07759869
Names & identifiers
- Preferred name
- 4-Isothiocyanatophenyl butylcarbamate
- IUPAC
- (4-isothiocyanatophenyl) N-butylcarbamate
Names & synonyms
62097-97-64-Isothiocyanatophenyl butylcarbamateSCHEMBL11783453DTXSID70614714QEAVUJXULGDURP-UHFFFAOYSA-Np-n-Butylcarbamyloxyphenylisothiocyanate
Database identifiers
- CAS
62097-97-6- PubChem CID
- 21489009
- DTXSID
DTXSID70614714
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 82.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 282
Related reactions
2 records
Compound notes
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