Basic information
- CAS
3737-44-8- Standard SMILES
Cn1c(=O)c2c(ncn2CCSC#N)n(C)c1=O- InChIKey
UMTCUOGPPFMKEN-UHFFFAOYSA-N- Molecular formula
- C10H11N5O2S
- Average molar mass
- 265.29 g/mol
- Monoisotopic mass
- 265.06334578
Names & identifiers
- Preferred name
- Thiocyanic acid, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl ester
- IUPAC
- 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl thiocyanate
Names & synonyms
T(sub 52)3737-44-8BRN 0287788Thiocyanic acid, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl esterDTXSID001908144-26-00-02363 (Beilstein Handbook Reference)2-(1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl thiocyanateRefChem:385106DTXCID401133052-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl thiocyanateAE-641/10447009
Database identifiers
- CAS
3737-44-8- PubChem CID
- 199133
- DTXSID
DTXSID00190814
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 420
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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