1,3,7-triisothiocyanatonaphthalene

C13H5N3S3 — CID 21315947

IUPAC1,3,7-triisothiocyanatonaphthalene
SMILESS=C=Nc1cc(N=C=S)c2cc(N=C=S)ccc2c1
InChIInChI=1S/C13H5N3S3/c17-6-14-10-2-1-9-3-11(15-7-18)5-13(16-8-19)12(9)4-10/h1-5H
InChIKeyCAECSJSHFONIPU-UHFFFAOYSA-N
MW299.41 g/mol
LogP5.04
Rot. Bonds3

About 1,3,7-triisothiocyanatonaphthalene

1,3,7-triisothiocyanatonaphthalene (PubChem CID 21315947) has the molecular formula C13H5N3S3 and a molecular weight of 299.41 g/mol. Its IUPAC name is 1,3,7-triisothiocyanatonaphthalene.

Molecular Properties

Compound Name1,3,7-triisothiocyanatonaphthalene
PubChem CID21315947
Molecular FormulaC13H5N3S3
Molecular Weight299.41 g/mol
Exact Mass298.96
IUPAC Name1,3,7-triisothiocyanatonaphthalene
SMILESS=C=Nc1cc(N=C=S)c2cc(N=C=S)ccc2c1
InChIInChI=1S/C13H5N3S3/c17-6-14-10-2-1-9-3-11(15-7-18)5-13(16-8-19)12(9)4-10/h1-5H
InChIKeyCAECSJSHFONIPU-UHFFFAOYSA-N
XLogP5.04
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.41
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,3,7-triisothiocyanatonaphthalene?
The IUPAC name of 1,3,7-triisothiocyanatonaphthalene (CID 21315947) is 1,3,7-triisothiocyanatonaphthalene.
What is the SMILES notation for 1,3,7-triisothiocyanatonaphthalene?
The canonical SMILES for 1,3,7-triisothiocyanatonaphthalene is S=C=Nc1cc(N=C=S)c2cc(N=C=S)ccc2c1.
What is the InChIKey of 1,3,7-triisothiocyanatonaphthalene?
The InChIKey is CAECSJSHFONIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5N3S3/c17-6-14-10-2-1-9-3-11(15-7-18)5-13(16-8-19)12(9)4-10/h1-5H.
What are the key properties of 1,3,7-triisothiocyanatonaphthalene?
1,3,7-triisothiocyanatonaphthalene has a molecular weight of 299.41 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-triisothiocyanatonaphthalene is sourced from PubChem (CID 21315947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).