Basic information
- CAS
302901-93-5- Standard SMILES
O=C(NC(NC(=S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1- InChIKey
WNHQZDKEYLQIEB-UHFFFAOYSA-N- Molecular formula
- C22H17Cl4N5OS
- Average molar mass
- 541.3 g/mol
- Monoisotopic mass
- 538.990792
Names & identifiers
- Preferred name
- 3-chloro-N-{2,2,2-trichloro-1-[({4-[(E)-phenyldiazenyl]anilino}carbothioyl)amino]ethyl}benzamide
- IUPAC
- 3-chloro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
- English name
- (Z)-3-chloro-N-(2,2,2-trichloro-1-(3-(4-(phenyldiazenyl)phenyl)thioureido)ethyl)benzamide
- Molecular formula
- C22H17Cl4N5OS
- Molecular weight
- 541.28
Names & synonyms
DTXSID601040873AKOS001012800AKOS002346809AKOS0306591833-chloro-N-{2,2,2-trichloro-1-[({4-[(E)-phenyldiazenyl]anilino}carbothioyl)amino]ethyl}benzamide302901-93-5Z56766926Benzamide, 3-chloro-N-[2,2,2-trichloro-1-[[[[4-(2-phenyldiazenyl)phenyl]amino]thioxomethyl]amino]ethyl]-3-CL-N-(2,2,2-TRI-CL-1-(((4-(PH-DIAZENYL)ANILINO)CARBOTHIOYL)AMINO)ET)BENZAMIDE(Z)-3-chloro-N-(2,2,2-trichloro-1-(3-(4-(phenyldiazenyl)phenyl)thioureido)ethyl)benzamide
Database identifiers
- CAS
302901-93-5- PubChem CID
- 4530663
- DTXSID
DTXSID601040873
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 678
Physicochemical properties
- Density
- 1.451 · 1.451±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.663 · 10.663±0.70(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
OTAVA-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…