1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene

C16H12N2S2 — CID 11266452

IUPAC1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene
SMILESS=C=Nc1ccc(CCc2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C16H12N2S2/c19-11-17-15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)18-12-20/h3-10H,1-2H2
InChIKeyKGPFLJVFCCOOEO-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.94
Rot. Bonds5

About 1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene

1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene (PubChem CID 11266452) has the molecular formula C16H12N2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene.

Molecular Properties

Compound Name1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene
PubChem CID11266452
Molecular FormulaC16H12N2S2
Molecular Weight296.42 g/mol
Exact Mass296.04
IUPAC Name1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene
SMILESS=C=Nc1ccc(CCc2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C16H12N2S2/c19-11-17-15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)18-12-20/h3-10H,1-2H2
InChIKeyKGPFLJVFCCOOEO-UHFFFAOYSA-N
XLogP4.94
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene?
The IUPAC name of 1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene (CID 11266452) is 1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene.
What is the SMILES notation for 1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene?
The canonical SMILES for 1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene is S=C=Nc1ccc(CCc2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene?
The InChIKey is KGPFLJVFCCOOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S2/c19-11-17-15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)18-12-20/h3-10H,1-2H2.
What are the key properties of 1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene?
1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene has a molecular weight of 296.42 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene is sourced from PubChem (CID 11266452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).