CID 58080728

C4H5BN2S — CID 58080728

IUPAC—
SMILES[B]Nc1cc(C)ns1
InChIInChI=1S/C4H5BN2S/c1-3-2-4(6-5)8-7-3/h2,6H,1H3
InChIKeyZBEINHXBXMDARD-UHFFFAOYSA-N
MW123.98 g/mol
LogP0.95
Rot. Bonds1

About CID 58080728

CID 58080728 (PubChem CID 58080728) has the molecular formula C4H5BN2S and a molecular weight of 123.98 g/mol.

Molecular Properties

Compound NameCID 58080728
PubChem CID58080728
Molecular FormulaC4H5BN2S
Molecular Weight123.98 g/mol
Exact Mass124.03
IUPAC Name—
SMILES[B]Nc1cc(C)ns1
InChIInChI=1S/C4H5BN2S/c1-3-2-4(6-5)8-7-3/h2,6H,1H3
InChIKeyZBEINHXBXMDARD-UHFFFAOYSA-N
XLogP0.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.98
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58080728?
The IUPAC name of CID 58080728 (CID 58080728) is not available.
What is the SMILES notation for CID 58080728?
The canonical SMILES for CID 58080728 is [B]Nc1cc(C)ns1.
What is the InChIKey of CID 58080728?
The InChIKey is ZBEINHXBXMDARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BN2S/c1-3-2-4(6-5)8-7-3/h2,6H,1H3.
What are the key properties of CID 58080728?
CID 58080728 has a molecular weight of 123.98 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58080728 is sourced from PubChem (CID 58080728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).