(6-oxo-1,7-dihydropurin-8-yl) thiocyanate

C6H3N5OS — CID 136951542

IUPAC(6-oxo-1,7-dihydropurin-8-yl) thiocyanate
SMILESN#CSc1nc2nc[nH]c(=O)c2[nH]1
InChIInChI=1S/C6H3N5OS/c7-1-13-6-10-3-4(11-6)8-2-9-5(3)12/h2H,(H2,8,9,10,11,12)
InChIKeyZPKBKYAMTVDPEQ-UHFFFAOYSA-N
MW193.19 g/mol
LogP0.22
Rot. Bonds1

About (6-oxo-1,7-dihydropurin-8-yl) thiocyanate

(6-oxo-1,7-dihydropurin-8-yl) thiocyanate (PubChem CID 136951542) has the molecular formula C6H3N5OS and a molecular weight of 193.19 g/mol. Its IUPAC name is (6-oxo-1,7-dihydropurin-8-yl) thiocyanate.

Molecular Properties

Compound Name(6-oxo-1,7-dihydropurin-8-yl) thiocyanate
PubChem CID136951542
Molecular FormulaC6H3N5OS
Molecular Weight193.19 g/mol
Exact Mass193.01
IUPAC Name(6-oxo-1,7-dihydropurin-8-yl) thiocyanate
SMILESN#CSc1nc2nc[nH]c(=O)c2[nH]1
InChIInChI=1S/C6H3N5OS/c7-1-13-6-10-3-4(11-6)8-2-9-5(3)12/h2H,(H2,8,9,10,11,12)
InChIKeyZPKBKYAMTVDPEQ-UHFFFAOYSA-N
XLogP0.22
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

6-oxo-1,7-dihydropurine-8-carbonitrile
CID 135559145
(2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate
CID 135742599
1,7-dihydropurin-6-one
CID 135546991
8-pyridin-4-yl-1,7-dihydropurin-6-one
CID 135672354
3,5-dihydropteridine-4,6-dione
CID 135755313
azane;1,7-dihydropurin-6-one
CID 158320966
6-oxo-1,7-dihydropurine-8-sulfonamide
CID 135422177
(2S)-2-[formyl(hydroxy)amino]-5-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]pentanoic acid
CID 136594650
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
8-(dimethylaminodiazenyl)-1,7-dihydropurin-6-one
CID 137241497
2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one
CID 135999044
2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135509365

Frequently Asked Questions

What is the IUPAC name of (6-oxo-1,7-dihydropurin-8-yl) thiocyanate?
The IUPAC name of (6-oxo-1,7-dihydropurin-8-yl) thiocyanate (CID 136951542) is (6-oxo-1,7-dihydropurin-8-yl) thiocyanate.
What is the SMILES notation for (6-oxo-1,7-dihydropurin-8-yl) thiocyanate?
The canonical SMILES for (6-oxo-1,7-dihydropurin-8-yl) thiocyanate is N#CSc1nc2nc[nH]c(=O)c2[nH]1.
What is the InChIKey of (6-oxo-1,7-dihydropurin-8-yl) thiocyanate?
The InChIKey is ZPKBKYAMTVDPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5OS/c7-1-13-6-10-3-4(11-6)8-2-9-5(3)12/h2H,(H2,8,9,10,11,12).
What are the key properties of (6-oxo-1,7-dihydropurin-8-yl) thiocyanate?
(6-oxo-1,7-dihydropurin-8-yl) thiocyanate has a molecular weight of 193.19 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-1,7-dihydropurin-8-yl) thiocyanate is sourced from PubChem (CID 136951542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).