1-(3-Methoxypropyl)-4-thioxohexahydro-1,3,5-triazine
Basic information
- CAS
200630-24-6- Standard SMILES
COCCCN1CNC(=S)NC1- InChIKey
JMOCDRJLKLSISJ-UHFFFAOYSA-N- Molecular formula
- C7H15N3OS
- Average molar mass
- 189.28 g/mol
- Monoisotopic mass
- 189.09358328
Names & identifiers
- Preferred name
- 1-(3-Methoxypropyl)-4-thioxohexahydro-1,3,5-triazine
- IUPAC
- 5-(3-methoxypropyl)-1,3,5-triazinane-2-thione
- English name
- 1-(3-Methoxypropyl)-4-thioxohexahydro-1,3,5-triazine
- Molecular formula
- C7H15N3OS
- Molecular weight
- 189.28
Names & synonyms
200630-24-61-(3-METHOXYPROPYL)-4-THIOXOHEXAHYDRO-1,3,5-TRIAZINERefChem:423977103-086-95-(3-methoxypropyl)-1,3,5-triazinane-2-thioneNSC345682Maybridge1_003453HMS551E21AKOS002682698AKOS002832944NSC-345682ST50550809
Show more names
1,3,5-Triazine-2(1H)-thione, tetrahydro-5-(3-methoxypropyl)-
Database identifiers
- CAS
200630-24-6- PubChem CID
- 2806745
- EC Number
- 103-086-9
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 68.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Boiling point
- 277.2 · 277.2±50.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 15.02 · 15.02±0.20(Predicted)
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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