CID 174021768

C8H11BN2OS — CID 174021768

IUPAC—
SMILES[B]c1nc(NC(C)=O)sc1C(C)C
InChIInChI=1S/C8H11BN2OS/c1-4(2)6-7(9)11-8(13-6)10-5(3)12/h4H,1-3H3,(H,10,11,12)
InChIKeyRZIHVUJVCJHXKU-UHFFFAOYSA-N
MW194.07 g/mol
LogP1.02
Rot. Bonds2

About CID 174021768

CID 174021768 (PubChem CID 174021768) has the molecular formula C8H11BN2OS and a molecular weight of 194.07 g/mol.

Molecular Properties

Compound NameCID 174021768
PubChem CID174021768
Molecular FormulaC8H11BN2OS
Molecular Weight194.07 g/mol
Exact Mass194.07
IUPAC Name—
SMILES[B]c1nc(NC(C)=O)sc1C(C)C
InChIInChI=1S/C8H11BN2OS/c1-4(2)6-7(9)11-8(13-6)10-5(3)12/h4H,1-3H3,(H,10,11,12)
InChIKeyRZIHVUJVCJHXKU-UHFFFAOYSA-N
XLogP1.02
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.07
LogP ≤ 51.02
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 174021768?
The IUPAC name of CID 174021768 (CID 174021768) is not available.
What is the SMILES notation for CID 174021768?
The canonical SMILES for CID 174021768 is [B]c1nc(NC(C)=O)sc1C(C)C.
What is the InChIKey of CID 174021768?
The InChIKey is RZIHVUJVCJHXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BN2OS/c1-4(2)6-7(9)11-8(13-6)10-5(3)12/h4H,1-3H3,(H,10,11,12).
What are the key properties of CID 174021768?
CID 174021768 has a molecular weight of 194.07 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174021768 is sourced from PubChem (CID 174021768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).