CID 159447204

C12H18B6N6S6 — CID 159447204

IUPAC—
SMILESS=CN/C=C/NC=S.S=CN/C=C/NC=S.S=CN/C=C/NC=S.[B].[B].[B].[B].[B].[B]
InChIInChI=1S/3C4H6N2S2.6B/c3*7-3-5-1-2-6-4-8;;;;;;/h3*1-4H,(H,5,7)(H,6,8);;;;;;/b3*2-1+;;;;;;
InChIKeyHIJJXBOBXKRHQS-CHYBOWEXSA-N
MW503.59 g/mol
LogP-0.63
Rot. Bonds12

About CID 159447204

CID 159447204 (PubChem CID 159447204) has the molecular formula C12H18B6N6S6 and a molecular weight of 503.59 g/mol.

Molecular Properties

Compound NameCID 159447204
PubChem CID159447204
Molecular FormulaC12H18B6N6S6
Molecular Weight503.59 g/mol
Exact Mass504.05
IUPAC Name—
SMILESS=CN/C=C/NC=S.S=CN/C=C/NC=S.S=CN/C=C/NC=S.[B].[B].[B].[B].[B].[B]
InChIInChI=1S/3C4H6N2S2.6B/c3*7-3-5-1-2-6-4-8;;;;;;/h3*1-4H,(H,5,7)(H,6,8);;;;;;/b3*2-1+;;;;;;
InChIKeyHIJJXBOBXKRHQS-CHYBOWEXSA-N
XLogP-0.63
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159447204?
The IUPAC name of CID 159447204 (CID 159447204) is not available.
What is the SMILES notation for CID 159447204?
The canonical SMILES for CID 159447204 is S=CN/C=C/NC=S.S=CN/C=C/NC=S.S=CN/C=C/NC=S.[B].[B].[B].[B].[B].[B].
What is the InChIKey of CID 159447204?
The InChIKey is HIJJXBOBXKRHQS-CHYBOWEXSA-N. The full InChI is InChI=1S/3C4H6N2S2.6B/c3*7-3-5-1-2-6-4-8;;;;;;/h3*1-4H,(H,5,7)(H,6,8);;;;;;/b3*2-1+;;;;;;.
What are the key properties of CID 159447204?
CID 159447204 has a molecular weight of 503.59 g/mol, XLogP of -0.63, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159447204 is sourced from PubChem (CID 159447204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).