3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile

C11H8N4OS — CID 43518379

IUPAC3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
SMILESN#Cc1ccc(Sc2nccc(=O)[nH]2)c(N)c1
InChIInChI=1S/C11H8N4OS/c12-6-7-1-2-9(8(13)5-7)17-11-14-4-3-10(16)15-11/h1-5H,13H2,(H,14,15,16)
InChIKeyMLEYGDOEXGORMI-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.37
Rot. Bonds2

About 3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile

3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile (PubChem CID 43518379) has the molecular formula C11H8N4OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
PubChem CID43518379
Molecular FormulaC11H8N4OS
Molecular Weight244.28 g/mol
Exact Mass244.04
IUPAC Name3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
SMILESN#Cc1ccc(Sc2nccc(=O)[nH]2)c(N)c1
InChIInChI=1S/C11H8N4OS/c12-6-7-1-2-9(8(13)5-7)17-11-14-4-3-10(16)15-11/h1-5H,13H2,(H,14,15,16)
InChIKeyMLEYGDOEXGORMI-UHFFFAOYSA-N
XLogP1.37
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile (CID 43518379) is 3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile is N#Cc1ccc(Sc2nccc(=O)[nH]2)c(N)c1.
What is the InChIKey of 3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
The InChIKey is MLEYGDOEXGORMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS/c12-6-7-1-2-9(8(13)5-7)17-11-14-4-3-10(16)15-11/h1-5H,13H2,(H,14,15,16).
What are the key properties of 3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile has a molecular weight of 244.28 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 43518379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).