5-[[4-[Bis(2-chloroethyl)amino]phenyl]methylidene]-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
Basic information
- CAS
723751-38-0- Standard SMILES
O=C1NC(=S)N(c2cccc3ccccc23)C(=O)C1=Cc1ccc(N(CCCl)CCCl)cc1- InChIKey
AFDHBOYVJQCRCZ-UHFFFAOYSA-N- Molecular formula
- C25H21Cl2N3O2S
- Average molar mass
- 498.4 g/mol
Names & identifiers
- Preferred name
- 5-[[4-[Bis(2-chloroethyl)amino]phenyl]methylidene]-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
- IUPAC
- 5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
- English name
- 5-{4-[bis(2-chloroethyl)amino]benzylidene}-1-(1-naphthyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
- Molecular formula
- C25H21Cl2N3O2S
- Molecular weight
- 498.43
Names & synonyms
5-{4-[bis(2-chloroethyl)amino]benzylidene}-1-(1-naphthyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
Database identifiers
- CAS
723751-38-0
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 84.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 763
Physicochemical properties
- Density
- 1.441 · 1.441±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.54 · 6.540±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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