4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile

C13H9N5OS — CID 87321096

IUPAC4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile
SMILESCn1cnc2c(=O)n(-c3ccc(C#N)cc3)c(=S)[nH]c21
InChIInChI=1S/C13H9N5OS/c1-17-7-15-10-11(17)16-13(20)18(12(10)19)9-4-2-8(6-14)3-5-9/h2-5,7H,1H3,(H,16,20)
InChIKeyKFVHYZRMIXOGBV-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.65
Rot. Bonds1

About 4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile

4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile (PubChem CID 87321096) has the molecular formula C13H9N5OS and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile
PubChem CID87321096
Molecular FormulaC13H9N5OS
Molecular Weight283.32 g/mol
Exact Mass283.05
IUPAC Name4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile
SMILESCn1cnc2c(=O)n(-c3ccc(C#N)cc3)c(=S)[nH]c21
InChIInChI=1S/C13H9N5OS/c1-17-7-15-10-11(17)16-13(20)18(12(10)19)9-4-2-8(6-14)3-5-9/h2-5,7H,1H3,(H,16,20)
InChIKeyKFVHYZRMIXOGBV-UHFFFAOYSA-N
XLogP1.65
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride
CID 87320853
4-(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
CID 81138271
4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile
CID 64571301
3-(4-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714196
3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714223
azane;3-(4-methylphenyl)-5-oxo-4H-imidazo[4,5-b]pyridine-6,7-dicarbonitrile
CID 11652231
3-(4-chlorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714192
4-(4,5-dimethyltriazol-2-yl)benzonitrile
CID 171625810
4-(4-propan-2-ylimidazol-1-yl)benzonitrile
CID 166589479
4-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile
CID 55135056
6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3435670
3-(4-ethoxyphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4067366

Frequently Asked Questions

What is the IUPAC name of 4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile?
The IUPAC name of 4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile (CID 87321096) is 4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile.
What is the SMILES notation for 4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile?
The canonical SMILES for 4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile is Cn1cnc2c(=O)n(-c3ccc(C#N)cc3)c(=S)[nH]c21.
What is the InChIKey of 4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile?
The InChIKey is KFVHYZRMIXOGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5OS/c1-17-7-15-10-11(17)16-13(20)18(12(10)19)9-4-2-8(6-14)3-5-9/h2-5,7H,1H3,(H,16,20).
What are the key properties of 4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile?
4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile has a molecular weight of 283.32 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile is sourced from PubChem (CID 87321096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).