Urea, N-(2-chloroethyl)-N'-(3,4-dihydro-2H-1-benzothiopyran-4-yl)-N-nitroso-
Basic information
- CAS
33022-03-6- Standard SMILES
O=NN(CCCl)C(=O)NC1CCSc2ccccc21- InChIKey
YYNJYTGDJJPAFO-UHFFFAOYSA-N- Molecular formula
- C12H14ClN3O2S
- Average molar mass
- 299.78 g/mol
- Monoisotopic mass
- 299.0495256
Names & identifiers
- Preferred name
- Urea, N-(2-chloroethyl)-N'-(3,4-dihydro-2H-1-benzothiopyran-4-yl)-N-nitroso-
- IUPAC
- 1-(2-chloroethyl)-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-nitrosourea
- English name
- N-(2-Chloroethyl)-N-nitroso-N'-(3,4-dihydro-2H-1-benzothiopyran-4-yl)urea
- Molecular formula
- C12H14ClN3O2S
- Molecular weight
- 299.78
Names & synonyms
33022-03-6Urea, N-(2-chloroethyl)-N'-(3,4-dihydro-2H-1-benzothiopyran-4-yl)-N-nitroso-RefChem:1100825Urea, 1-(2-chloroethyl)-1-nitroso-3-(thiochroman-4-yl)-NSC 110800BRN 13970511-(2-Chloroethyl)-1-nitroso-3-(thiochroman-4-yl)ureaNSC1108001-(2-chloroethyl)-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-nitrosourea1-(2-Chloroethyl)-3-(3,4-dihydro-2H-1-benzothiopyran-4-yl)-1-nitrosoureaN-(2-Chloroethyl)-N'-(3,4-dihydro-2H-1-benzothiopyran-4-yl)-N-nitrosoureaUrea, 1-(2-chloroethyl)-3-(3,4-dihydro-2H-1-benzothiopyran-4-yl)-1-nitroso-
Show more names
CHEMBL12470DTXSID401384968NSC-110800NCI60_000250DB-277152Urea,4-dihydro-2H-1-benzothiopyran-4-yl)-1-nitroso-Urea,4-dihydro-2H-1-benzothiopyran-4-yl)-N-nitroso-N-(2-Chloroethyl)-N-nitroso-N'-(3,4-dihydro-2H-1-benzothiopyran-4-yl)urea
Database identifiers
- CAS
33022-03-6- PubChem CID
- 98351
- DTXSID
DTXSID401384968- ChEMBL
CHEMBL12470- Nikkaji
- J48.892E
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 87.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 332
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Compound notes
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