1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione

C26H20N4O2S2 — CID 1110864

IUPAC1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione
SMILESS=c1nc(-c2ccco2)n(Cc2ccccc2)c(=S)n1/C(=N/Cc1ccccc1)c1ccco1
InChIInChI=1S/C26H20N4O2S2/c33-25-28-24(22-14-8-16-32-22)29(18-20-11-5-2-6-12-20)26(34)30(25)23(21-13-7-15-31-21)27-17-19-9-3-1-4-10-19/h1-16H,17-18H2/b27-23+
InChIKeyOWGBJISPDZNHMF-SLEBQGDGSA-N
MW484.61 g/mol
LogP6.54
Rot. Bonds6

About 1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione

1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione (PubChem CID 1110864) has the molecular formula C26H20N4O2S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is 1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione
PubChem CID1110864
Molecular FormulaC26H20N4O2S2
Molecular Weight484.61 g/mol
Exact Mass484.10
IUPAC Name1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione
SMILESS=c1nc(-c2ccco2)n(Cc2ccccc2)c(=S)n1/C(=N/Cc1ccccc1)c1ccco1
InChIInChI=1S/C26H20N4O2S2/c33-25-28-24(22-14-8-16-32-22)29(18-20-11-5-2-6-12-20)26(34)30(25)23(21-13-7-15-31-21)27-17-19-9-3-1-4-10-19/h1-16H,17-18H2/b27-23+
InChIKeyOWGBJISPDZNHMF-SLEBQGDGSA-N
XLogP6.54
TPSA61.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione?
The IUPAC name of 1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione (CID 1110864) is 1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione is S=c1nc(-c2ccco2)n(Cc2ccccc2)c(=S)n1/C(=N/Cc1ccccc1)c1ccco1.
What is the InChIKey of 1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione?
The InChIKey is OWGBJISPDZNHMF-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H20N4O2S2/c33-25-28-24(22-14-8-16-32-22)29(18-20-11-5-2-6-12-20)26(34)30(25)23(21-13-7-15-31-21)27-17-19-9-3-1-4-10-19/h1-16H,17-18H2/b27-23+.
What are the key properties of 1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione?
1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione has a molecular weight of 484.61 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[N-benzyl-C-(furan-2-yl)carbonimidoyl]-6-(furan-2-yl)-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 1110864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).