CID 87412605

C16H24BN3O2S — CID 87412605

IUPAC—
SMILES[B]c1cnc(NC(=O)N(C2CCOCC2)C2CCC(C)CC2)s1
InChIInChI=1S/C16H24BN3O2S/c1-11-2-4-12(5-3-11)20(13-6-8-22-9-7-13)16(21)19-15-18-10-14(17)23-15/h10-13H,2-9H2,1H3,(H,18,19,21)
InChIKeyDWLPLILWWSTMGH-UHFFFAOYSA-N
MW333.27 g/mol
LogP2.53
Rot. Bonds3

About CID 87412605

CID 87412605 (PubChem CID 87412605) has the molecular formula C16H24BN3O2S and a molecular weight of 333.27 g/mol.

Molecular Properties

Compound NameCID 87412605
PubChem CID87412605
Molecular FormulaC16H24BN3O2S
Molecular Weight333.27 g/mol
Exact Mass333.17
IUPAC Name—
SMILES[B]c1cnc(NC(=O)N(C2CCOCC2)C2CCC(C)CC2)s1
InChIInChI=1S/C16H24BN3O2S/c1-11-2-4-12(5-3-11)20(13-6-8-22-9-7-13)16(21)19-15-18-10-14(17)23-15/h10-13H,2-9H2,1H3,(H,18,19,21)
InChIKeyDWLPLILWWSTMGH-UHFFFAOYSA-N
XLogP2.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 87412605?
The IUPAC name of CID 87412605 (CID 87412605) is not available.
What is the SMILES notation for CID 87412605?
The canonical SMILES for CID 87412605 is [B]c1cnc(NC(=O)N(C2CCOCC2)C2CCC(C)CC2)s1.
What is the InChIKey of CID 87412605?
The InChIKey is DWLPLILWWSTMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BN3O2S/c1-11-2-4-12(5-3-11)20(13-6-8-22-9-7-13)16(21)19-15-18-10-14(17)23-15/h10-13H,2-9H2,1H3,(H,18,19,21).
What are the key properties of CID 87412605?
CID 87412605 has a molecular weight of 333.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87412605 is sourced from PubChem (CID 87412605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).