Basic information
- Standard SMILES
CN=C(NC#N)NCCSCc1nccc(NC(N)=NCC(F)(F)F)n1- InChIKey
SQLKSOMKVZQZFI-UHFFFAOYSA-N- Molecular formula
- C13H18F3N9S
- Average molar mass
- 389.41 g/mol
Names & identifiers
- Preferred name
- 4-[2-(2,2,2-Trifluoroethyl)guanidino]-2-[2-(3-cyano-2-methylguanidino)ethylthiomethyl]pyrimidine
- IUPAC
- 1-cyano-2-methyl-3-[2-[[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]methylsulfanyl]ethyl]guanidine
Names & synonyms
4-[2-(2,2,2-trifluoroethyl)guanidino]-2-[2-(3-cyano-2-methylguanidino)ethylthiomethyl]pyrimidineSCHEMBL10678161SCHEMBL10678169
Database identifiers
- PubChem CID
- 21298820
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 162 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 529
Related reactions
3 records
Compound notes
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