2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate

C14H20N5O2S+ — CID 75608993

IUPAC2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate
SMILESCCCCC1=[N+](CCSC#N)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C14H20N5O2S/c1-4-5-6-10-16-12-11(19(10)7-8-22-9-15)13(20)18(3)14(21)17(12)2/h11H,4-8H2,1-3H3/q+1
InChIKeyIRUXMRCXXHKMIY-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.11
Rot. Bonds6

About 2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate

2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate (PubChem CID 75608993) has the molecular formula C14H20N5O2S+ and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate.

Molecular Properties

Compound Name2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate
PubChem CID75608993
Molecular FormulaC14H20N5O2S+
Molecular Weight322.41 g/mol
Exact Mass322.13
IUPAC Name2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate
SMILESCCCCC1=[N+](CCSC#N)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C14H20N5O2S/c1-4-5-6-10-16-12-11(19(10)7-8-22-9-15)13(20)18(3)14(21)17(12)2/h11H,4-8H2,1-3H3/q+1
InChIKeyIRUXMRCXXHKMIY-UHFFFAOYSA-N
XLogP1.11
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.11
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-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate?
The IUPAC name of 2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate (CID 75608993) is 2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate.
What is the SMILES notation for 2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate?
The canonical SMILES for 2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate is CCCCC1=[N+](CCSC#N)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate?
The InChIKey is IRUXMRCXXHKMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N5O2S/c1-4-5-6-10-16-12-11(19(10)7-8-22-9-15)13(20)18(3)14(21)17(12)2/h11H,4-8H2,1-3H3/q+1.
What are the key properties of 2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate?
2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate has a molecular weight of 322.41 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl thiocyanate is sourced from PubChem (CID 75608993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).