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Basic information
- Standard SMILES
COC(=O)NC(=S)Nc1cc(S(=O)c2ccccc2)ccc1[N+](=O)[O-]- InChIKey
KPRBFQUKXWBNRD-UHFFFAOYSA-N- Molecular formula
- C15H13N3O5S2
- Average molar mass
- 379.4 g/mol
Names & identifiers
- Preferred name
- 1-(3-Methoxycarbonyl-2-thioureido)-5-phenylsulfinyl-2-nitrobenzene
- IUPAC
- methyl N-[[5-(benzenesulfinyl)-2-nitrophenyl]carbamothioyl]carbamate
Names & synonyms
SCHEMBL11656704KPRBFQUKXWBNRD-UHFFFAOYSA-N1-(3-methoxycarbonyl-2-thioureido)-5-phenylsulfinyl-2-nitrobenzene
Database identifiers
- PubChem CID
- 20371017
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 534
Related reactions
2 records
Compound notes
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