11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione

C14H17N3OS — CID 82270205

IUPAC11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESS=c1c2c(nc3cc(C4CCOCC4)[nH]n13)CCC2
InChIInChI=1S/C14H17N3OS/c19-14-10-2-1-3-11(10)15-13-8-12(16-17(13)14)9-4-6-18-7-5-9/h8-9,16H,1-7H2
InChIKeyIIEYYBCGZFDAAH-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.77
Rot. Bonds1

About 11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione

11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (PubChem CID 82270205) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.

Molecular Properties

Compound Name11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
PubChem CID82270205
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESS=c1c2c(nc3cc(C4CCOCC4)[nH]n13)CCC2
InChIInChI=1S/C14H17N3OS/c19-14-10-2-1-3-11(10)15-13-8-12(16-17(13)14)9-4-6-18-7-5-9/h8-9,16H,1-7H2
InChIKeyIIEYYBCGZFDAAH-UHFFFAOYSA-N
XLogP2.77
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270148
5-methyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270044
5-ethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270083
2-(oxan-4-yl)-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270117
5,6-dimethyl-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270171
2-(oxan-4-yl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
CID 82270236

Frequently Asked Questions

What is the IUPAC name of 11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The IUPAC name of 11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (CID 82270205) is 11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.
What is the SMILES notation for 11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The canonical SMILES for 11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is S=c1c2c(nc3cc(C4CCOCC4)[nH]n13)CCC2.
What is the InChIKey of 11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The InChIKey is IIEYYBCGZFDAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c19-14-10-2-1-3-11(10)15-13-8-12(16-17(13)14)9-4-6-18-7-5-9/h8-9,16H,1-7H2.
What are the key properties of 11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione has a molecular weight of 275.38 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(oxan-4-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is sourced from PubChem (CID 82270205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).