1-azatricyclo[3.3.1.13,7]decane-4-thione

C9H13NS — CID 15214080

IUPAC1-azatricyclo[3.3.1.13,7]decane-4-thione
SMILESS=C1C2CC3CC1CN(C3)C2
InChIInChI=1S/C9H13NS/c11-9-7-1-6-2-8(9)5-10(3-6)4-7/h6-8H,1-5H2
InChIKeyPUGXKIMNTVSRSB-UHFFFAOYSA-N
MW167.28 g/mol
LogP1.33
Rot. Bonds

About 1-azatricyclo[3.3.1.13,7]decane-4-thione

1-azatricyclo[3.3.1.13,7]decane-4-thione (PubChem CID 15214080) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 1-azatricyclo[3.3.1.13,7]decane-4-thione.

Molecular Properties

Compound Name1-azatricyclo[3.3.1.13,7]decane-4-thione
PubChem CID15214080
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name1-azatricyclo[3.3.1.13,7]decane-4-thione
SMILESS=C1C2CC3CC1CN(C3)C2
InChIInChI=1S/C9H13NS/c11-9-7-1-6-2-8(9)5-10(3-6)4-7/h6-8H,1-5H2
InChIKeyPUGXKIMNTVSRSB-UHFFFAOYSA-N
XLogP1.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[3.3.1.13,7]decane-4-thione?
The IUPAC name of 1-azatricyclo[3.3.1.13,7]decane-4-thione (CID 15214080) is 1-azatricyclo[3.3.1.13,7]decane-4-thione.
What is the SMILES notation for 1-azatricyclo[3.3.1.13,7]decane-4-thione?
The canonical SMILES for 1-azatricyclo[3.3.1.13,7]decane-4-thione is S=C1C2CC3CC1CN(C3)C2.
What is the InChIKey of 1-azatricyclo[3.3.1.13,7]decane-4-thione?
The InChIKey is PUGXKIMNTVSRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c11-9-7-1-6-2-8(9)5-10(3-6)4-7/h6-8H,1-5H2.
What are the key properties of 1-azatricyclo[3.3.1.13,7]decane-4-thione?
1-azatricyclo[3.3.1.13,7]decane-4-thione has a molecular weight of 167.28 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[3.3.1.13,7]decane-4-thione is sourced from PubChem (CID 15214080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).