11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione

C13H17N3S — CID 82270197

IUPAC11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESCC(C)(C)c1cc2nc3c(c(=S)n2[nH]1)CCC3
InChIInChI=1S/C13H17N3S/c1-13(2,3)10-7-11-14-9-6-4-5-8(9)12(17)16(11)15-10/h7,15H,4-6H2,1-3H3
InChIKeyAJJVAUXJITXCOP-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.18
Rot. Bonds

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

11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (PubChem CID 82270197) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.

Molecular Properties

Compound Name11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
PubChem CID82270197
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESCC(C)(C)c1cc2nc3c(c(=S)n2[nH]1)CCC3
InChIInChI=1S/C13H17N3S/c1-13(2,3)10-7-11-14-9-6-4-5-8(9)12(17)16(11)15-10/h7,15H,4-6H2,1-3H3
InChIKeyAJJVAUXJITXCOP-UHFFFAOYSA-N
XLogP3.18
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-(Trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
CID 82270199
2-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
CID 82270230
2-tert-butyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270036
2-cyclopentyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270043
2-tert-butyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270075
2-cyclopentyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270082
2-propan-2-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270108
2-tert-butyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270109
2-cyclopentyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270116
2-tert-butyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270163
2-cyclohexyl-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270166
5,6-dimethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270168

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The IUPAC name of 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (CID 82270197) is 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.
What is the SMILES notation for 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The canonical SMILES for 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is CC(C)(C)c1cc2nc3c(c(=S)n2[nH]1)CCC3.
What is the InChIKey of 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The InChIKey is AJJVAUXJITXCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-13(2,3)10-7-11-14-9-6-4-5-8(9)12(17)16(11)15-10/h7,15H,4-6H2,1-3H3.
What are the key properties of 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione has a molecular weight of 247.37 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is sourced from PubChem (CID 82270197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).