CAS 38201-64-8 2-Mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3h)-one (HCID 760040)

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Basic information

CAS: 38201-64-8
Standard SMILES: Cc1sc2[nH]c(=S)[nH]c(=O)c2c1C
InChIKey: WPZYPEIFPBHUDG-UHFFFAOYSA-N
Molecular formula: C8H8N2OS2
Average molar mass: 212.3 g/mol
Monoisotopic mass: 212.00780488

Names & identifiers

Preferred name: 2-Mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3h)-one
IUPAC: 5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
English name: 2-MERCAPTO-5,6-DIMETHYLTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
Molecular formula: C8H8N2OS2
Molecular weight: 0

Names & synonyms

38201-64-82-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3h)-one5,6-dimethyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one5,6-dimethyl-2-sulfanylidene-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-4-oneMFCD004574705,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one5,6-dimethyl-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-oneChemDiv1_004383SCHEMBL1622762SCHEMBL6015564HMS599H05

Show more names

DTXSID70353974WPZYPEIFPBHUDG-UHFFFAOYSA-NNBA20164CCG-16932SBB042913STK688090STL079785AKOS000116925

Database identifiers

CAS: 38201-64-8
PubChem CID: 760040
DTXSID: DTXSID70353974
Nikkaji: J1.586.603I

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 101 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 269

Physicochemical properties

form: solid
InChI: 1S/C8H8N2OS2/c1-3-4(2)13-7-5(3)6(11)9-8(12)10-7/h1-2H3,(H2,9,10,11,12)
InChIKey: WPZYPEIFPBHUDG-UHFFFAOYSA-N
SMILES: S=C1NC(C2=C(SC(C)=C2C)N1)=O
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids