1,3-Dibutyl-2-thiobarbituric acid
Basic information
- CAS
54443-89-9- Standard SMILES
CCCCN1C(=O)CC(=O)N(CCCC)C1=S- InChIKey
JNFBSDIDVPDZHB-UHFFFAOYSA-N- Molecular formula
- C12H20N2O2S
- Average molar mass
- 256.37 g/mol
- Monoisotopic mass
- 256.12454906
Names & identifiers
- Preferred name
- 1,3-Dibutyl-2-thiobarbituric acid
- IUPAC
- 1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione
- English name
- 1,3-Di-n-butyl-2-thiobarbituric acid
- Molecular formula
- C12H20N2O2S
- Molecular weight
- 256.36
Names & synonyms
54443-89-91,3-Dibutyl-2-thiobarbituric acid4,6(1H,5H)-Pyrimidinedione, 1,3-dibutyldihydro-2-thioxo-DTXSID4068955RefChem:726091,3-DBTBDTXCID50417201,3-Di-n-Butyl-2-Thiobarbituric Acid1,3-Dibutyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dioneMFCD00674068SCHEMBL145408
Show more names
1,3-Dibutyl-2-thioxohexahydropyrimidine-4,6-dione5h)-pyrimidinedione,1,3-dibutyldihydro-2-thioxo-6(1h1,3-Dibutyldihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione
JNFBSDIDVPDZHB-UHFFFAOYSA-NAKOS015913135AS-69761SY495598ST50825973G782571,3-dibutyl-2-thioxo-hexahydropyrimidine-4,6-dioneF9995-0981
Database identifiers
- CAS
54443-89-9- PubChem CID
- 108592
- DTXSID
DTXSID4068955- EC Number
- 676-524-4
- Nikkaji
- J429.256A
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 72.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Melting point
- 61 · 61-63°C
- EPA Substance Registry System
- 4 · 4,6(1H,5H)-Pyrimidinedione, 1,3-dibutyldihydro-2-thioxo- (54443-89-9)
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 22 · 22-36/37
- TSCA
- TSCA listed
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)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- tsca
- TSCA listed
- risk_code
- 20/21/22
- Symbol(GHS)
- GHS07
- safety_code
- 22-36/37
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4,6(1H,5H)-Pyrimidinedione, 1,3-dibutyldihydro-2-thioxo-: INACTIVE
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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