Butanoic acid, 4-(((phenylamino)thioxomethyl)amino)-
Basic information
- CAS
25759-76-6- Standard SMILES
O=C(O)CCCNC(=S)Nc1ccccc1- InChIKey
HIYGZSRCXXKCOZ-UHFFFAOYSA-N- Molecular formula
- C11H14N2O2S
- Average molar mass
- 238.31 g/mol
- Monoisotopic mass
- 238.07759887
Names & identifiers
- Preferred name
- Butanoic acid, 4-(((phenylamino)thioxomethyl)amino)-
- IUPAC
- 4-(phenylcarbamothioylamino)butanoic acid
- English name
- γ-Phenylthioureidobutyric acid
- Molecular formula
- C11H14N2O2S
- Molecular weight
- 238.31
Names & synonyms
gamma-Phenylthioureidobutyric acid25759-76-64-(3-Phenyl-2-thioureido)butyric acidBRN 21185844-(((Phenylamino)thioxomethyl)amino)butanoic acidButanoic acid, 4-(((phenylamino)thioxomethyl)amino)-DTXSID00180432BUTYRIC ACID, 4-(3-PHENYL-2-THIOUREIDO)-4-{[(phenylamino)thioxomethyl]amino}butanoic acidRefChem:330797DTXCID10102923Butanoic acid, 4-(((phenylamino)thioxomethyl)amino)-(9CI)
Show more names
γ-Phenylthioureidobutyric acid4-(3-Phenylthioureido)butanoic acidN-(phenylthiocarbamoyl)-γ-aminobutyric acidButanoic acid, 4-[[(phenylamino)thioxomethyl]amino]-
4-[(PHENYLCARBAMOTHIOYL)AMINO]BUTANOIC ACID4-[(anilinocarbothioyl)amino]butanoic acidSR-010002215694-(phenylcarbamothioylamino)butanoic acidSCHEMBL11672644Butanoic acid, 4-(((phenylamino)thioxomethyl)amino)- (9CI)AKOS0005097194-[(anilinocarbonothioyl)amino]butanoic acid
Database identifiers
- CAS
25759-76-6- PubChem CID
- 2872037
- DTXSID
DTXSID00180432- Nikkaji
- J77.614I
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Melting point
- 132 · 132-133 °C
- Boiling point
- 416.064 · 416.064±47.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.3 · 1.300±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.649 · 4.649±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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