CID 89085130

C12H14BN3OS — CID 89085130

IUPAC—
SMILES[B]c1cc2c(C)nc(SC)nc2n(C(C)C)c1=O
InChIInChI=1S/C12H14BN3OS/c1-6(2)16-10-8(5-9(13)11(16)17)7(3)14-12(15-10)18-4/h5-6H,1-4H3
InChIKeyOTGBFDWKCCETCL-UHFFFAOYSA-N
MW259.14 g/mol
LogP1.20
Rot. Bonds2

About CID 89085130

CID 89085130 (PubChem CID 89085130) has the molecular formula C12H14BN3OS and a molecular weight of 259.14 g/mol.

Molecular Properties

Compound NameCID 89085130
PubChem CID89085130
Molecular FormulaC12H14BN3OS
Molecular Weight259.14 g/mol
Exact Mass259.10
IUPAC Name—
SMILES[B]c1cc2c(C)nc(SC)nc2n(C(C)C)c1=O
InChIInChI=1S/C12H14BN3OS/c1-6(2)16-10-8(5-9(13)11(16)17)7(3)14-12(15-10)18-4/h5-6H,1-4H3
InChIKeyOTGBFDWKCCETCL-UHFFFAOYSA-N
XLogP1.20
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 89085130?
The IUPAC name of CID 89085130 (CID 89085130) is not available.
What is the SMILES notation for CID 89085130?
The canonical SMILES for CID 89085130 is [B]c1cc2c(C)nc(SC)nc2n(C(C)C)c1=O.
What is the InChIKey of CID 89085130?
The InChIKey is OTGBFDWKCCETCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BN3OS/c1-6(2)16-10-8(5-9(13)11(16)17)7(3)14-12(15-10)18-4/h5-6H,1-4H3.
What are the key properties of CID 89085130?
CID 89085130 has a molecular weight of 259.14 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89085130 is sourced from PubChem (CID 89085130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).