2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate

C10H12N5O2S+ — CID 78174347

IUPAC2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate
SMILESCN1C(=O)C2C(=NC=[N+]2CCSC#N)N(C)C1=O
InChIInChI=1S/C10H12N5O2S/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)3-4-18-5-11/h6-7H,3-4H2,1-2H3/q+1
InChIKeyZXWAAQCIDHGGCZ-UHFFFAOYSA-N
MW266.31 g/mol
LogP-0.45
Rot. Bonds3

About 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate

2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate (PubChem CID 78174347) has the molecular formula C10H12N5O2S+ and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate
PubChem CID78174347
Molecular FormulaC10H12N5O2S+
Molecular Weight266.31 g/mol
Exact Mass266.07
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate
SMILESCN1C(=O)C2C(=NC=[N+]2CCSC#N)N(C)C1=O
InChIInChI=1S/C10H12N5O2S/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)3-4-18-5-11/h6-7H,3-4H2,1-2H3/q+1
InChIKeyZXWAAQCIDHGGCZ-UHFFFAOYSA-N
XLogP-0.45
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate (CID 78174347) is 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate is CN1C(=O)C2C(=NC=[N+]2CCSC#N)N(C)C1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate?
The InChIKey is ZXWAAQCIDHGGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N5O2S/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)3-4-18-5-11/h6-7H,3-4H2,1-2H3/q+1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate?
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate has a molecular weight of 266.31 g/mol, XLogP of -0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate is sourced from PubChem (CID 78174347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).