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

C12H13N3S — CID 82270198

IUPAC11-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESS=c1c2c(nc3cc(C4CC4)[nH]n13)CCC2
InChIInChI=1S/C12H13N3S/c16-12-8-2-1-3-9(8)13-11-6-10(7-4-5-7)14-15(11)12/h6-7,14H,1-5H2
InChIKeyXOWHTUGDCDQVFZ-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.76
Rot. Bonds1

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

11-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (PubChem CID 82270198) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 11-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.

Molecular Properties

Compound Name11-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
PubChem CID82270198
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name11-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESS=c1c2c(nc3cc(C4CC4)[nH]n13)CCC2
InChIInChI=1S/C12H13N3S/c16-12-8-2-1-3-9(8)13-11-6-10(7-4-5-7)14-15(11)12/h6-7,14H,1-5H2
InChIKeyXOWHTUGDCDQVFZ-UHFFFAOYSA-N
XLogP2.76
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione with MolForge

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Related Compounds

2-cyclopropyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270141
11-(Trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
CID 82270199
2-cyclopropyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270037
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
2-cyclopropyl-5-ethyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270076
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-propan-2-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270108
2-cyclopropyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270110
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-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The IUPAC name of 11-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (CID 82270198) is 11-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.
What is the SMILES notation for 11-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The canonical SMILES for 11-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is S=c1c2c(nc3cc(C4CC4)[nH]n13)CCC2.
What is the InChIKey of 11-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The InChIKey is XOWHTUGDCDQVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c16-12-8-2-1-3-9(8)13-11-6-10(7-4-5-7)14-15(11)12/h6-7,14H,1-5H2.
What are the key properties of 11-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
11-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione has a molecular weight of 231.32 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopropyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is sourced from PubChem (CID 82270198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).