Basic information
- CAS
7702-88-7- Standard SMILES
O=c1[nH]cc(N=C=S)c(=O)[nH]1- InChIKey
NFKMDNBGXPAUCM-UHFFFAOYSA-N- Molecular formula
- C5H3N3O2S
- Average molar mass
- 169.16 g/mol
- Monoisotopic mass
- 168.99459752
Names & identifiers
- Preferred name
- 5-isothiocyanato-1H-pyrimidine-2,4-dione
- IUPAC
- 5-isothiocyanato-1H-pyrimidine-2,4-dione
- English name
- 5-isothiocyanato-1H-pyrimidine-2,4-dione
- Molecular formula
- C5H3N3O2S
- Molecular weight
- 169.16
Names & synonyms
7702-88-75-isothiocyanato-1H-pyrimidine-2,4-dioneNSC406028DTXSID80324211AKOS003627462NSC-4060285-Isothiocyanatopyrimidine-2,4(1H,3H)-dione2,4(1H,3H)-Pyrimidinedione, 5-isothiocyanato-
Database identifiers
- CAS
7702-88-7- PubChem CID
- 347376
- DTXSID
DTXSID80324211
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 290
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
MolMall Sarl[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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