CID 87125510

C21H30BN2O2S — CID 87125510

IUPAC—
SMILESCCCC.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.[B]
InChIInChI=1S/C17H20N2O2S.C4H10.B/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;1-3-4-2;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);3-4H2,1-2H3;
InChIKeyIFQDXVJMVLSFEK-UHFFFAOYSA-N
MW385.36 g/mol
LogP5.72
Rot. Bonds7

About CID 87125510

CID 87125510 (PubChem CID 87125510) has the molecular formula C21H30BN2O2S and a molecular weight of 385.36 g/mol.

Molecular Properties

Compound NameCID 87125510
PubChem CID87125510
Molecular FormulaC21H30BN2O2S
Molecular Weight385.36 g/mol
Exact Mass385.21
IUPAC Name—
SMILESCCCC.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.[B]
InChIInChI=1S/C17H20N2O2S.C4H10.B/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;1-3-4-2;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);3-4H2,1-2H3;
InChIKeyIFQDXVJMVLSFEK-UHFFFAOYSA-N
XLogP5.72
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.36
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87125510?
The IUPAC name of CID 87125510 (CID 87125510) is not available.
What is the SMILES notation for CID 87125510?
The canonical SMILES for CID 87125510 is CCCC.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.[B].
What is the InChIKey of CID 87125510?
The InChIKey is IFQDXVJMVLSFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S.C4H10.B/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;1-3-4-2;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);3-4H2,1-2H3;.
What are the key properties of CID 87125510?
CID 87125510 has a molecular weight of 385.36 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87125510 is sourced from PubChem (CID 87125510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).