N-(2,2,2-trichloro-1-{[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]amino}ethyl)propanamide
Basic information
- CAS
302941-38-4- Standard SMILES
CCC(=O)NC(NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl- InChIKey
YZJBITSWPZLZLK-UHFFFAOYSA-N- Molecular formula
- C15H17Cl3N4OS2
- Average molar mass
- 439.8 g/mol
- Monoisotopic mass
- 437.990937
Names & identifiers
- Preferred name
- N-(2,2,2-trichloro-1-{[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]amino}ethyl)propanamide
- IUPAC
- N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]propanamide
- English name
- N-[2,2,2-Trichloro-1-({[(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]carbothioyl}amino)ethyl]propanamide
- Molecular formula
- C15H17Cl3N4OS2
- Molecular weight
- 439.81
Names & synonyms
N-(2,2,2-trichloro-1-{[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]amino}ethyl)propanamideSTK808556AKOS001034953AKOS016288341Z56764666N-[2,2,2-trichloro-1-({[(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]carbonothioyl}amino)ethyl]propanamideN-[2,2,2-trichloro-1-({[(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]carbothioyl}amino)ethyl]propanamidePropanamide, N-[2,2,2-trichloro-1-[[[(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)amino]thioxomethyl]amino]ethyl]-
Database identifiers
- CAS
302941-38-4- PubChem CID
- 4429261
- EC Number
- 169-356-3
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 563
Physicochemical properties
- Density
- 1.495 · 1.495±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.996 · 7.996±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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