Basic information
- CAS
33022-01-4- Standard SMILES
O=NN(CCCl)C(=O)NC1CCSCC1- InChIKey
XPJOIOLIBUKQBN-UHFFFAOYSA-N- Molecular formula
- C8H14ClN3O2S
- Average molar mass
- 251.73 g/mol
- Monoisotopic mass
- 251.0495256
Names & identifiers
- Preferred name
- N-(2-Chloroethyl)-N-nitroso-N'-(tetrahydro-2H-thiopyran-4-yl)urea
- IUPAC
- 1-(2-chloroethyl)-1-nitroso-3-(thian-4-yl)urea
Names & synonyms
33022-01-4NSC-10353467ZM9C5C88N-(2-Chloroethyl)-N-nitroso-N'-(tetrahydro-2H-thiopyran-4-yl)ureaRefChem:1091024NSC1035341-(2-Chloroethyl)-1-nitroso-3-(tetrahydro-2H-thiopyran-4-yl)ureaUrea, N-(2-chloroethyl)-N-nitroso-N'-(tetrahydro-2H-thiopyran-4-yl)-Urea, 1-(2-chloroethyl)-1-nitroso-3-(tetrahydro-2H-thiopyran-4-yl)-NSC 103534BRN 13822662H-Thiopyran, urea deriv.
Show more names
CHEMBL274417DTXSID80186674DS-007948N-(2-Chloroethyl)-N-nitroso-N'-(thian-4-yl)ureaUrea, 1-(2-chloroethyl)-1-nitroso-3-(tetrahydrothiopyran-4-yl)-1-(2-Chloroethyl)-1-nitroso-3-(tetrahydro-2h-thiopyran-4-yl)-, ureaN-(2-Chloroethyl)-N-nitroso-N'-(tetrahydro-2H-thiopyran-4-yl)-, urea
Database identifiers
- CAS
33022-01-4- PubChem CID
- 97183
- DTXSID
DTXSID80186674- ChEMBL
CHEMBL274417- UNII
- 67ZM9C5C88
- Nikkaji
- J54.431K
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 87.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 224
Experimental & physicochemical properties
LogP2.07
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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