6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione

C15H18N4S2 — CID 134925246

IUPAC6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione
SMILESCC12CCCCC13NC(=S)N(c1ccccc1)N3C(=S)N2
InChIInChI=1S/C15H18N4S2/c1-14-9-5-6-10-15(14)17-12(20)18(19(15)13(21)16-14)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,16,21)(H,17,20)
InChIKeyAHWIDDNXDOKFRI-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.52
Rot. Bonds1

About 6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione

6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione (PubChem CID 134925246) has the molecular formula C15H18N4S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione.

Molecular Properties

Compound Name6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione
PubChem CID134925246
Molecular FormulaC15H18N4S2
Molecular Weight318.47 g/mol
Exact Mass318.10
IUPAC Name6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione
SMILESCC12CCCCC13NC(=S)N(c1ccccc1)N3C(=S)N2
InChIInChI=1S/C15H18N4S2/c1-14-9-5-6-10-15(14)17-12(20)18(19(15)13(21)16-14)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,16,21)(H,17,20)
InChIKeyAHWIDDNXDOKFRI-UHFFFAOYSA-N
XLogP2.52
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione?
The IUPAC name of 6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione (CID 134925246) is 6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione.
What is the SMILES notation for 6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione?
The canonical SMILES for 6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione is CC12CCCCC13NC(=S)N(c1ccccc1)N3C(=S)N2.
What is the InChIKey of 6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione?
The InChIKey is AHWIDDNXDOKFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S2/c1-14-9-5-6-10-15(14)17-12(20)18(19(15)13(21)16-14)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,16,21)(H,17,20).
What are the key properties of 6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione?
6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione has a molecular weight of 318.47 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-methyl-3-phenyl-1,6,7,8,9,10-hexahydro-[1,2,4]triazolo[5,1-i]benzimidazole-2,5-dithione is sourced from PubChem (CID 134925246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).