1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione

C11H22N2O4S — CID 3123181

IUPAC1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione
SMILESS=C1NCCOCCOCCOCCOCCN1
InChIInChI=1S/C11H22N2O4S/c18-11-12-1-3-14-5-7-16-9-10-17-8-6-15-4-2-13-11/h1-10H2,(H2,12,13,18)
InChIKeyQBJVQWUEWBTBFV-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.47
Rot. Bonds

About 1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione

1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione (PubChem CID 3123181) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione.

Molecular Properties

Compound Name1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione
PubChem CID3123181
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione
SMILESS=C1NCCOCCOCCOCCOCCN1
InChIInChI=1S/C11H22N2O4S/c18-11-12-1-3-14-5-7-16-9-10-17-8-6-15-4-2-13-11/h1-10H2,(H2,12,13,18)
InChIKeyQBJVQWUEWBTBFV-UHFFFAOYSA-N
XLogP-0.47
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione?
The IUPAC name of 1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione (CID 3123181) is 1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione.
What is the SMILES notation for 1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione?
The canonical SMILES for 1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione is S=C1NCCOCCOCCOCCOCCN1.
What is the InChIKey of 1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione?
The InChIKey is QBJVQWUEWBTBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c18-11-12-1-3-14-5-7-16-9-10-17-8-6-15-4-2-13-11/h1-10H2,(H2,12,13,18).
What are the key properties of 1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione?
1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione has a molecular weight of 278.37 g/mol, XLogP of -0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,12,15-tetraoxa-4,6-diazacycloheptadecane-5-thione is sourced from PubChem (CID 3123181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).