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

C12H15N3S — CID 82270196

IUPAC11-propan-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESCC(C)c1cc2nc3c(c(=S)n2[nH]1)CCC3
InChIInChI=1S/C12H15N3S/c1-7(2)10-6-11-13-9-5-3-4-8(9)12(16)15(11)14-10/h6-7,14H,3-5H2,1-2H3
InChIKeyAROSQHXGWKVMCU-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.00
Rot. Bonds1

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

11-propan-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (PubChem CID 82270196) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 11-propan-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.

Molecular Properties

Compound Name11-propan-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
PubChem CID82270196
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name11-propan-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESCC(C)c1cc2nc3c(c(=S)n2[nH]1)CCC3
InChIInChI=1S/C12H15N3S/c1-7(2)10-6-11-13-9-5-3-4-8(9)12(16)15(11)14-10/h6-7,14H,3-5H2,1-2H3
InChIKeyAROSQHXGWKVMCU-UHFFFAOYSA-N
XLogP3.00
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.00
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

2-pentan-3-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270145
2-cyclopentyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270147
11-(Trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
CID 82270199
2-ethyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 70405325
5-methyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270035
2-cyclopropyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270037
2-cyclohexyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270039
5-methyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270041
2-cyclobutyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270042
2-cyclopentyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270043
5-ethyl-2-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270073
5-ethyl-2-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270074

Frequently Asked Questions

What is the IUPAC name of 11-propan-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The IUPAC name of 11-propan-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (CID 82270196) is 11-propan-2-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-propan-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The canonical SMILES for 11-propan-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is CC(C)c1cc2nc3c(c(=S)n2[nH]1)CCC3.
What is the InChIKey of 11-propan-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The InChIKey is AROSQHXGWKVMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-7(2)10-6-11-13-9-5-3-4-8(9)12(16)15(11)14-10/h6-7,14H,3-5H2,1-2H3.
What are the key properties of 11-propan-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
11-propan-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione has a molecular weight of 233.34 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propan-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is sourced from PubChem (CID 82270196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).