CID 145098105

C11H16BN3O3S — CID 145098105

IUPAC—
SMILES[B]/C=N/NC(=O)CCCCCN1C(=O)CC(S)C1=O
InChIInChI=1S/C11H16BN3O3S/c12-7-13-14-9(16)4-2-1-3-5-15-10(17)6-8(19)11(15)18/h7-8,19H,1-6H2,(H,14,16)/b13-7+
InChIKeyHKSDUSAULYHIRC-NTUHNPAUSA-N
MW281.15 g/mol
LogP-0.17
Rot. Bonds7

About CID 145098105

CID 145098105 (PubChem CID 145098105) has the molecular formula C11H16BN3O3S and a molecular weight of 281.15 g/mol.

Molecular Properties

Compound NameCID 145098105
PubChem CID145098105
Molecular FormulaC11H16BN3O3S
Molecular Weight281.15 g/mol
Exact Mass281.10
IUPAC Name—
SMILES[B]/C=N/NC(=O)CCCCCN1C(=O)CC(S)C1=O
InChIInChI=1S/C11H16BN3O3S/c12-7-13-14-9(16)4-2-1-3-5-15-10(17)6-8(19)11(15)18/h7-8,19H,1-6H2,(H,14,16)/b13-7+
InChIKeyHKSDUSAULYHIRC-NTUHNPAUSA-N
XLogP-0.17
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 145098105?
The IUPAC name of CID 145098105 (CID 145098105) is not available.
What is the SMILES notation for CID 145098105?
The canonical SMILES for CID 145098105 is [B]/C=N/NC(=O)CCCCCN1C(=O)CC(S)C1=O.
What is the InChIKey of CID 145098105?
The InChIKey is HKSDUSAULYHIRC-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H16BN3O3S/c12-7-13-14-9(16)4-2-1-3-5-15-10(17)6-8(19)11(15)18/h7-8,19H,1-6H2,(H,14,16)/b13-7+.
What are the key properties of CID 145098105?
CID 145098105 has a molecular weight of 281.15 g/mol, XLogP of -0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145098105 is sourced from PubChem (CID 145098105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).