CID 89017755

C6H5BN2OS2 — CID 89017755

IUPAC—
SMILES[B]c1ncc(/C=C(\S)C(N)=O)s1
InChIInChI=1S/C6H5BN2OS2/c7-6-9-2-3(12-6)1-4(11)5(8)10/h1-2,11H,(H2,8,10)/b4-1-
InChIKeyDWUWJQGTQAIVHH-RJRFIUFISA-N
MW196.07 g/mol
LogP-0.31
Rot. Bonds2

About CID 89017755

CID 89017755 (PubChem CID 89017755) has the molecular formula C6H5BN2OS2 and a molecular weight of 196.07 g/mol.

Molecular Properties

Compound NameCID 89017755
PubChem CID89017755
Molecular FormulaC6H5BN2OS2
Molecular Weight196.07 g/mol
Exact Mass195.99
IUPAC Name—
SMILES[B]c1ncc(/C=C(\S)C(N)=O)s1
InChIInChI=1S/C6H5BN2OS2/c7-6-9-2-3(12-6)1-4(11)5(8)10/h1-2,11H,(H2,8,10)/b4-1-
InChIKeyDWUWJQGTQAIVHH-RJRFIUFISA-N
XLogP-0.31
TPSA55.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.07
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 89017755 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 89017755?
The IUPAC name of CID 89017755 (CID 89017755) is not available.
What is the SMILES notation for CID 89017755?
The canonical SMILES for CID 89017755 is [B]c1ncc(/C=C(\S)C(N)=O)s1.
What is the InChIKey of CID 89017755?
The InChIKey is DWUWJQGTQAIVHH-RJRFIUFISA-N. The full InChI is InChI=1S/C6H5BN2OS2/c7-6-9-2-3(12-6)1-4(11)5(8)10/h1-2,11H,(H2,8,10)/b4-1-.
What are the key properties of CID 89017755?
CID 89017755 has a molecular weight of 196.07 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89017755 is sourced from PubChem (CID 89017755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).