CID 159575581

C16H23BN5S — CID 159575581

IUPAC—
SMILESCC.CC.Cn1nc(Sc2ccccc2)c2c(N)ncnc21.[B]
InChIInChI=1S/C12H11N5S.2C2H6.B/c1-17-11-9(10(13)14-7-15-11)12(16-17)18-8-5-3-2-4-6-8;2*1-2;/h2-7H,1H3,(H2,13,14,15);2*1-2H3;
InChIKeyLKBXSBXBYBSKLG-UHFFFAOYSA-N
MW328.27 g/mol
LogP3.77
Rot. Bonds2

About CID 159575581

CID 159575581 (PubChem CID 159575581) has the molecular formula C16H23BN5S and a molecular weight of 328.27 g/mol.

Molecular Properties

Compound NameCID 159575581
PubChem CID159575581
Molecular FormulaC16H23BN5S
Molecular Weight328.27 g/mol
Exact Mass328.18
IUPAC Name—
SMILESCC.CC.Cn1nc(Sc2ccccc2)c2c(N)ncnc21.[B]
InChIInChI=1S/C12H11N5S.2C2H6.B/c1-17-11-9(10(13)14-7-15-11)12(16-17)18-8-5-3-2-4-6-8;2*1-2;/h2-7H,1H3,(H2,13,14,15);2*1-2H3;
InChIKeyLKBXSBXBYBSKLG-UHFFFAOYSA-N
XLogP3.77
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 159575581?
The IUPAC name of CID 159575581 (CID 159575581) is not available.
What is the SMILES notation for CID 159575581?
The canonical SMILES for CID 159575581 is CC.CC.Cn1nc(Sc2ccccc2)c2c(N)ncnc21.[B].
What is the InChIKey of CID 159575581?
The InChIKey is LKBXSBXBYBSKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S.2C2H6.B/c1-17-11-9(10(13)14-7-15-11)12(16-17)18-8-5-3-2-4-6-8;2*1-2;/h2-7H,1H3,(H2,13,14,15);2*1-2H3;.
What are the key properties of CID 159575581?
CID 159575581 has a molecular weight of 328.27 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159575581 is sourced from PubChem (CID 159575581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).