Mls000737847

HCID 3774396

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Basic information

CAS: 5453-12-3
Standard SMILES: CSc1nc(=S)c2[nH]c(=S)[nH]c2[nH]1
InChIKey: JSAISLSAHDZRIP-UHFFFAOYSA-N
Molecular formula: C6H6N4S3
Average molar mass: 230.3 g/mol
Monoisotopic mass: 229.97545973

Names & identifiers

Preferred name: Mls000737847
IUPAC: 2-methylsulfanyl-7,9-dihydro-3H-purine-6,8-dithione

Names & synonyms

MLS000737847DTXSID903962475453-12-3RefChem:357095DTXCID20347106SMR000528186NSC190632-methylsulfanyl-7,9-dihydro-3H-purine-6,8-dithioneCHEMBL1310138SCHEMBL16879738BDBM52839cid_3774396

Show more names

HMS2860M03NSC-190632-(methylthio)-7,9-dihydro-3H-purine-6,8-dithione2-(Methylsulfanyl)-7,9-dihydro-3H-purine-6,8-dithione

Database identifiers

CAS: 5453-12-3
PubChem CID: 3774396
DTXSID: DTXSID90396247
ChEMBL: CHEMBL1310138

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 138 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 357

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Compound notes

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