Basic information
- CAS
29113-41-5- Standard SMILES
CCCCc1c(C)[nH]c(=S)[nH]c1=O- InChIKey
CTHUKFGHEPDDJE-UHFFFAOYSA-N- Molecular formula
- C9H14N2OS
- Average molar mass
- 198.29 g/mol
- Monoisotopic mass
- 198.08268407
Names & identifiers
- Preferred name
- 5-Butyl-6-methyl-2-thiouracil
- IUPAC
- 5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
- English name
- 5-butyl-6-methyl-2-thiouracil
- Molecular formula
- C9H14N2OS
- Molecular weight
- 198.29
Names & synonyms
29113-41-5Butystat5-Butyl-6-methyl-2-thiouracilTireobutilUracil, 5-butyl-6-methyl-2-thio-BUD7T8O6TDEINECS 249-447-5NSC 163104BRN 0152036NSC-228394(1H)-Pyrimidinone, 5-butyl-2,3-dihydro-6-methyl-2-thioxo-NSC-163104
Show more names
5-Butyl-6-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
DTXSID401833665-BUTYL-2,3-DIHYDRO-6-METHYL-2-THIOXO-4(1H)-PYRIMIDINONERefChem:534167DTXCID501058574(1H)-Pyrimidinone, 5-butyl-2,3-dihydro-6-methyl-2-thioxo-(9CI)249-447-55-butyl-2-mercapto-6-methylpyrimidin-4-ol5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
Database identifiers
- CAS
29113-41-5- PubChem CID
- 2725680
- DTXSID
DTXSID40183366- ChEMBL
CHEMBL1517740- UNII
- BUD7T8O6TD
- EC Number
- 249-447-5
- Nikkaji
- J96.632K
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 271
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- Melting point
- 197 · 197-198 °C
- pka
- 7.91 · 7.91±0.25(Predicted)
- FDA UNII
- 7 T8O6TD · BUD7T8O6TD
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 335 · H335-H318-H315-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H335-H318-H315-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers4 total
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
Capot Chemical Co., Ltd+86 (0) 571 85 58 67 18
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
5 records
Compound notes
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