CID 90048869

C11H12BN3OS — CID 90048869

IUPAC—
SMILES[B]c1cc2c(C)nc(SC)nc2n(CC)c1=O
InChIInChI=1S/C11H12BN3OS/c1-4-15-9-7(5-8(12)10(15)16)6(2)13-11(14-9)17-3/h5H,4H2,1-3H3
InChIKeyOGIRJNBHWFXENK-UHFFFAOYSA-N
MW245.12 g/mol
LogP0.64
Rot. Bonds2

About CID 90048869

CID 90048869 (PubChem CID 90048869) has the molecular formula C11H12BN3OS and a molecular weight of 245.12 g/mol.

Molecular Properties

Compound NameCID 90048869
PubChem CID90048869
Molecular FormulaC11H12BN3OS
Molecular Weight245.12 g/mol
Exact Mass245.08
IUPAC Name—
SMILES[B]c1cc2c(C)nc(SC)nc2n(CC)c1=O
InChIInChI=1S/C11H12BN3OS/c1-4-15-9-7(5-8(12)10(15)16)6(2)13-11(14-9)17-3/h5H,4H2,1-3H3
InChIKeyOGIRJNBHWFXENK-UHFFFAOYSA-N
XLogP0.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 90048869 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 CID 90048869?
The IUPAC name of CID 90048869 (CID 90048869) is not available.
What is the SMILES notation for CID 90048869?
The canonical SMILES for CID 90048869 is [B]c1cc2c(C)nc(SC)nc2n(CC)c1=O.
What is the InChIKey of CID 90048869?
The InChIKey is OGIRJNBHWFXENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BN3OS/c1-4-15-9-7(5-8(12)10(15)16)6(2)13-11(14-9)17-3/h5H,4H2,1-3H3.
What are the key properties of CID 90048869?
CID 90048869 has a molecular weight of 245.12 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90048869 is sourced from PubChem (CID 90048869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).