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

C6H4N6OS — CID 135742599

IUPAC(2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate
SMILESN#CSc1nc2nc(N)[nH]c(=O)c2[nH]1
InChIInChI=1S/C6H4N6OS/c7-1-14-6-9-2-3(11-6)10-5(8)12-4(2)13/h(H4,8,9,10,11,12,13)
InChIKeyXMNYVEUNOUNDRW-UHFFFAOYSA-N
MW208.21 g/mol
LogP-0.20
Rot. Bonds1

About (2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate

(2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate (PubChem CID 135742599) has the molecular formula C6H4N6OS and a molecular weight of 208.21 g/mol. Its IUPAC name is (2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate.

Molecular Properties

Compound Name(2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate
PubChem CID135742599
Molecular FormulaC6H4N6OS
Molecular Weight208.21 g/mol
Exact Mass208.02
IUPAC Name(2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate
SMILESN#CSc1nc2nc(N)[nH]c(=O)c2[nH]1
InChIInChI=1S/C6H4N6OS/c7-1-14-6-9-2-3(11-6)10-5(8)12-4(2)13/h(H4,8,9,10,11,12,13)
InChIKeyXMNYVEUNOUNDRW-UHFFFAOYSA-N
XLogP-0.20
TPSA124.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-oxo-1,7-dihydropurin-8-yl) thiocyanate
CID 136951542
4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile
CID 135468747
2-amino-8-(4-chlorophenyl)sulfanyl-1,7-dihydropurin-6-one
CID 135540455
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N,N-dimethylacetamide
CID 137225021
2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one
CID 137225019
2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 137224982
2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135566684
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 135912760
2-amino-8-azido-1,7-dihydropurin-6-one
CID 135406871
2-amino-1,7-dihydropurin-6-one;copper;dihydrate
CID 139263394
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 135464811

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate?
The IUPAC name of (2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate (CID 135742599) is (2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate.
What is the SMILES notation for (2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate?
The canonical SMILES for (2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate is N#CSc1nc2nc(N)[nH]c(=O)c2[nH]1.
What is the InChIKey of (2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate?
The InChIKey is XMNYVEUNOUNDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N6OS/c7-1-14-6-9-2-3(11-6)10-5(8)12-4(2)13/h(H4,8,9,10,11,12,13).
What are the key properties of (2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate?
(2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate has a molecular weight of 208.21 g/mol, XLogP of -0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate is sourced from PubChem (CID 135742599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).