CID 59717690

C4H8B2N2O2S — CID 59717690

IUPAC—
SMILES[B]C(=O)N/C(=N\B(C)O)SC
InChIInChI=1S/C4H8B2N2O2S/c1-6(10)8-4(11-2)7-3(5)9/h10H,1-2H3,(H,7,8,9)
InChIKeyISVVAAFQSKUOCR-UHFFFAOYSA-N
MW169.81 g/mol
LogP-0.31
Rot. Bonds1

About CID 59717690

CID 59717690 (PubChem CID 59717690) has the molecular formula C4H8B2N2O2S and a molecular weight of 169.81 g/mol.

Molecular Properties

Compound NameCID 59717690
PubChem CID59717690
Molecular FormulaC4H8B2N2O2S
Molecular Weight169.81 g/mol
Exact Mass170.05
IUPAC Name—
SMILES[B]C(=O)N/C(=N\B(C)O)SC
InChIInChI=1S/C4H8B2N2O2S/c1-6(10)8-4(11-2)7-3(5)9/h10H,1-2H3,(H,7,8,9)
InChIKeyISVVAAFQSKUOCR-UHFFFAOYSA-N
XLogP-0.31
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.81
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59717690?
The IUPAC name of CID 59717690 (CID 59717690) is not available.
What is the SMILES notation for CID 59717690?
The canonical SMILES for CID 59717690 is [B]C(=O)N/C(=N\B(C)O)SC.
What is the InChIKey of CID 59717690?
The InChIKey is ISVVAAFQSKUOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8B2N2O2S/c1-6(10)8-4(11-2)7-3(5)9/h10H,1-2H3,(H,7,8,9).
What are the key properties of CID 59717690?
CID 59717690 has a molecular weight of 169.81 g/mol, XLogP of -0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59717690 is sourced from PubChem (CID 59717690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).