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

C13H15N3S — CID 82270203

IUPAC11-cyclobutyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESS=c1c2c(nc3cc(C4CCC4)[nH]n13)CCC2
InChIInChI=1S/C13H15N3S/c17-13-9-5-2-6-10(9)14-12-7-11(15-16(12)13)8-3-1-4-8/h7-8,15H,1-6H2
InChIKeyVXJGIOULBNIIAW-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.15
Rot. Bonds1

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

11-cyclobutyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (PubChem CID 82270203) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 11-cyclobutyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.

Molecular Properties

Compound Name11-cyclobutyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
PubChem CID82270203
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name11-cyclobutyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESS=c1c2c(nc3cc(C4CCC4)[nH]n13)CCC2
InChIInChI=1S/C13H15N3S/c17-13-9-5-2-6-10(9)14-12-7-11(15-16(12)13)8-3-1-4-8/h7-8,15H,1-6H2
InChIKeyVXJGIOULBNIIAW-UHFFFAOYSA-N
XLogP3.15
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.15
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-cyclobutyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270146
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
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-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270080
2-cyclobutyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270081
2-cyclopentyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270082
2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270114
2-cyclobutyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270115
2-cyclopentyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270116

Frequently Asked Questions

What is the IUPAC name of 11-cyclobutyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The IUPAC name of 11-cyclobutyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (CID 82270203) is 11-cyclobutyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.
What is the SMILES notation for 11-cyclobutyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The canonical SMILES for 11-cyclobutyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is S=c1c2c(nc3cc(C4CCC4)[nH]n13)CCC2.
What is the InChIKey of 11-cyclobutyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The InChIKey is VXJGIOULBNIIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c17-13-9-5-2-6-10(9)14-12-7-11(15-16(12)13)8-3-1-4-8/h7-8,15H,1-6H2.
What are the key properties of 11-cyclobutyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
11-cyclobutyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione has a molecular weight of 245.35 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclobutyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is sourced from PubChem (CID 82270203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).