4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile

C14H12N6OS — CID 170551571

IUPAC4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCn2c(=S)[nH]c3c(N)ncnc32)cc1
InChIInChI=1S/C14H12N6OS/c15-7-9-1-3-10(4-2-9)21-6-5-20-13-11(19-14(20)22)12(16)17-8-18-13/h1-4,8H,5-6H2,(H,19,22)(H2,16,17,18)
InChIKeyIOZHABSMAWQUDF-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.02
Rot. Bonds4

About 4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile

4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile (PubChem CID 170551571) has the molecular formula C14H12N6OS and a molecular weight of 312.36 g/mol. Its IUPAC name is 4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile
PubChem CID170551571
Molecular FormulaC14H12N6OS
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC Name4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCn2c(=S)[nH]c3c(N)ncnc32)cc1
InChIInChI=1S/C14H12N6OS/c15-7-9-1-3-10(4-2-9)21-6-5-20-13-11(19-14(20)22)12(16)17-8-18-13/h1-4,8H,5-6H2,(H,19,22)(H2,16,17,18)
InChIKeyIOZHABSMAWQUDF-UHFFFAOYSA-N
XLogP2.02
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile (CID 170551571) is 4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile is N#Cc1ccc(OCCn2c(=S)[nH]c3c(N)ncnc32)cc1.
What is the InChIKey of 4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile?
The InChIKey is IOZHABSMAWQUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6OS/c15-7-9-1-3-10(4-2-9)21-6-5-20-13-11(19-14(20)22)12(16)17-8-18-13/h1-4,8H,5-6H2,(H,19,22)(H2,16,17,18).
What are the key properties of 4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile?
4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile has a molecular weight of 312.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-amino-8-sulfanylidene-7H-purin-9-yl)ethoxy]benzonitrile is sourced from PubChem (CID 170551571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).