4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile

C13H10N6OS — CID 135468747

IUPAC4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIInChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
InChIKeyGWZOSZRSFBULCC-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.39
Rot. Bonds3

About 4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile

4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile (PubChem CID 135468747) has the molecular formula C13H10N6OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile
PubChem CID135468747
Molecular FormulaC13H10N6OS
Molecular Weight298.33 g/mol
Exact Mass298.06
IUPAC Name4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIInChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
InChIKeyGWZOSZRSFBULCC-UHFFFAOYSA-N
XLogP1.39
TPSA124.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile
CID 137160084
(2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate
CID 135742599
2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 137224982
4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 39158882
2-amino-8-(4-chlorophenyl)sulfanyl-1,7-dihydropurin-6-one
CID 135540455
4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 136685690
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N,N-dimethylacetamide
CID 137225021
4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 7226509
2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135509365
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 141462115
4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 137086356

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile (CID 135468747) is 4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1.
What is the InChIKey of 4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile?
The InChIKey is GWZOSZRSFBULCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20).
What are the key properties of 4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile?
4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile has a molecular weight of 298.33 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 135468747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).