Carbamodithioic acid, diethyl-, 3-(2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purin-1-yl)propyl ester
Basic information
- CAS
180301-45-5- Standard SMILES
CCN(CC)C(=S)SCCCn1c(=O)c2c(ncn2C)n(C)c1=O- InChIKey
IMUGRQWAPATDDH-UHFFFAOYSA-N- Molecular formula
- C15H23N5O2S2
- Average molar mass
- 369.5 g/mol
- Monoisotopic mass
- 369.12931734
Names & identifiers
- Preferred name
- Carbamodithioic acid, diethyl-, 3-(2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purin-1-yl)propyl ester
- IUPAC
- 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl N,N-diethylcarbamodithioate
- English name
- Carbamodithioic acid, diethyl-, 3-(2,3,6,7-tetrahydro-3,7-dimethyl-2,6 -dioxo-1H-purin-1-yl)propyl ester
- Molecular formula
- C15H23N5O2S2
- Molecular weight
- 369.51
Names & synonyms
180301-45-51-(3-(N,N-Diethyldithiocarbamoyl)propyl)-3,7-dimethylxanthineCarbamodithioic acid, diethyl-, 3-(2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purin-1-yl)propyl esterDTXSID20170951RefChem:332843DTXCID30934423-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl N,N-diethylcarbamodithioateCarbamodithioic acid, diethyl-, 3-(2,3,6,7-tetrahydro-3,7-dimethyl-2,6 -dioxo-1H-purin-1-yl)propyl e3-(3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)propyl diethylcarbamodithioateCarbamodithioic acid, diethyl-, 3-(2,3,6,7-tetrahydro-3,7-dimethyl-2,6 -dioxo-1H-purin-1-yl)propyl esterCarbamodithioic acid, diethyl-, 3-(2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purin-1-yl)propyl ester (9CI)
Database identifiers
- CAS
180301-45-5- PubChem CID
- 3075415
- DTXSID
DTXSID20170951
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 500
Physicochemical properties
- Boiling point
- 566 · 566.0±60.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 0.93 · 0.93±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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