1-isothiocyanato-2-phenylbenzene

C13H9NS — CID 519659

IUPAC1-isothiocyanato-2-phenylbenzene
SMILESS=C=Nc1ccccc1-c1ccccc1
InChIInChI=1S/C13H9NS/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
InChIKeyOAYSYSIGKCDBKZ-UHFFFAOYSA-N
MW211.29 g/mol
LogP4.09
Rot. Bonds2

About 1-isothiocyanato-2-phenylbenzene

1-isothiocyanato-2-phenylbenzene (PubChem CID 519659) has the molecular formula C13H9NS and a molecular weight of 211.29 g/mol. Its IUPAC name is 1-isothiocyanato-2-phenylbenzene.

Molecular Properties

Compound Name1-isothiocyanato-2-phenylbenzene
PubChem CID519659
Molecular FormulaC13H9NS
Molecular Weight211.29 g/mol
Exact Mass211.05
IUPAC Name1-isothiocyanato-2-phenylbenzene
SMILESS=C=Nc1ccccc1-c1ccccc1
InChIInChI=1S/C13H9NS/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
InChIKeyOAYSYSIGKCDBKZ-UHFFFAOYSA-N
XLogP4.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-2-phenylbenzene?
The IUPAC name of 1-isothiocyanato-2-phenylbenzene (CID 519659) is 1-isothiocyanato-2-phenylbenzene.
What is the SMILES notation for 1-isothiocyanato-2-phenylbenzene?
The canonical SMILES for 1-isothiocyanato-2-phenylbenzene is S=C=Nc1ccccc1-c1ccccc1.
What is the InChIKey of 1-isothiocyanato-2-phenylbenzene?
The InChIKey is OAYSYSIGKCDBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H.
What are the key properties of 1-isothiocyanato-2-phenylbenzene?
1-isothiocyanato-2-phenylbenzene has a molecular weight of 211.29 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-phenylbenzene is sourced from PubChem (CID 519659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).