S-(N-(3-phenylpropyl)(thiocarbamoyl))-cysteine
Basic information
- CAS
137915-13-0- Standard SMILES
N[C@@H](CSC(=S)NCCCc1ccccc1)C(=O)O- InChIKey
XMEUXBMTQJJHED-NSHDSACASA-N- Molecular formula
- C13H18N2O2S2
- Average molar mass
- 298.4 g/mol
- Monoisotopic mass
- 298.08097017
Overview
structure given in first source
Names & identifiers
- Preferred name
- S-(N-(3-phenylpropyl)(thiocarbamoyl))-cysteine
- IUPAC
- (2R)-2-amino-3-(3-phenylpropylcarbamothioylsulfanyl)propanoic acid
- English name
- S-[N-(3-Phenylpropyl)(thiocarbamoyl)]-L-cysteine
- Molecular formula
- C13H18N2O2S2
- Molecular weight
- 298.42
Names & synonyms
137915-13-0Pptc-cysteineS-(N-(3-Phenylpropyl)(thiocarbamoyl))-cysteineS-[N-(3-PHENYLPROPYL)(THIOCARBAMOYL)]-L-CYSTEINEDTXSID80160393S-(N-(3-Phenylpropyl)(thiocarbamoyl))-L-cysteineS-(N-(3-phenylpropyl)(thiocarbamoyl))cysteineRefChem:180579DTXCID8082884(2R)-2-amino-3-(3-phenylpropylcarbamothioylsulfanyl)propanoic acidL-Cysteine,(3-phenylpropyl)carbamodithioate (ester) (9CI)S-(N-3-Phenylpropylthiocarbamoyl)-L-cysteine
Show more names
S-(N-PHENYLPROPYLTHIOCARBAMOYL)-L-*CYSTE INEL-Cysteine (3-Phenylpropyl)carbaModithioate (ester)L-Cysteine, S-[[(3-phenylpropyl)amino]thioxomethyl]-S-[N-(3-PHENYLPROPYL)(THIOCARBAMOYL)]-L-CYSTEINE USP/EP/BP(2R)-2-amino-3-(3-phenylpropylcarbamothioylsulfanyl)propanoicaci
SCHEMBL1158125(R)-2-Amino-3-(((3-phenylpropyl)carbamothioyl)thio)propanoic acid(2R)-2-amino-3-{[(3-phenylpropyl)carbamothioyl]sulfanyl}propanoic acidAKOS027327211S-[(3-Phenylpropyl)carbamothioyl]-L-cysteineL-Cysteine, (3-phenylpropyl)carbamodithioate (ester)
Database identifiers
- CAS
137915-13-0- PubChem CID
- 3036085
- DTXSID
DTXSID80160393
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 294
Physicochemical properties
- Melting point
- 224 · 224-225°C dec.
- Boiling point
- 479.1 · 479.1±55.0 °C(Predicted)
- Density
- 1.29 · 1.290±0.06 g/cm3(Predicted)
- pka
- 1.93 · 1.93±0.10(Predicted)
- form
- White solid
- color
- White
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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