8-(Propylthio)theobromine
Basic information
- CAS
74039-58-0- Standard SMILES
CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C- InChIKey
OWVDTHIYHTUYFI-UHFFFAOYSA-N- Molecular formula
- C10H14N4O2S
- Average molar mass
- 254.31 g/mol
- Monoisotopic mass
- 254.08374688
Names & identifiers
- Preferred name
- 8-(Propylthio)theobromine
- IUPAC
- 3,7-dimethyl-8-propylsulfanylpurine-2,6-dione
- English name
- 3,7-Dimethyl-8-(propylthio)-1H-purine-2,6(3H,7H)-dione
- Molecular formula
- C10H14N4O2S
- Molecular weight
- 254.31
Names & synonyms
8-(Propylthio)theobromineTheobromine, 8-(propylthio)-SN3J1WFN66NSC 81491NSC-81491UNII-SN3J1WFN661H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-(propylthio)-DTXSID90224930RefChem:106867DTXCID201474211H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-(propylthio)-(9CI)74039-58-0
Show more names
3,7-DIMETHYL-8-PROPYLSULFANYL-3,7-DIHYDRO-PURINE-2,6-DIONE
3,7-dimethyl-8-propylsulfanylpurine-2,6-dione3,7-Dimethyl-8-(propylthio)-1H-purine-2,6(3H,7H)-dioneNSC814913,7-dimethyl-8-(propylsulfanyl)-3,7-dihydro-1h-purine-2,6-dioneOprea1_273498MLS000037547CHEMBL1518180HMS2346F18
Database identifiers
- CAS
74039-58-0- PubChem CID
- 96606
- DTXSID
DTXSID90224930- ChEMBL
CHEMBL1518180- UNII
- SN3J1WFN66
- EC Number
- 150-942-2
- Nikkaji
- J130.161F
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 338
Physicochemical properties
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 9.5 · 9.50±0.70(Predicted)
- FDA UNII
- 3 J1WFN66 · SN3J1WFN66
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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