N-isothiocyanato-N-phenylaniline

C13H10N2S — CID 56632146

IUPACN-isothiocyanato-N-phenylaniline
SMILESS=C=NN(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10N2S/c16-11-14-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H
InChIKeyCZZWBQGZVPSFEQ-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.84
Rot. Bonds3

About N-isothiocyanato-N-phenylaniline

N-isothiocyanato-N-phenylaniline (PubChem CID 56632146) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is N-isothiocyanato-N-phenylaniline.

Molecular Properties

Compound NameN-isothiocyanato-N-phenylaniline
PubChem CID56632146
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC NameN-isothiocyanato-N-phenylaniline
SMILESS=C=NN(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10N2S/c16-11-14-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H
InChIKeyCZZWBQGZVPSFEQ-UHFFFAOYSA-N
XLogP3.84
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-isothiocyanato-N-phenylaniline?
The IUPAC name of N-isothiocyanato-N-phenylaniline (CID 56632146) is N-isothiocyanato-N-phenylaniline.
What is the SMILES notation for N-isothiocyanato-N-phenylaniline?
The canonical SMILES for N-isothiocyanato-N-phenylaniline is S=C=NN(c1ccccc1)c1ccccc1.
What is the InChIKey of N-isothiocyanato-N-phenylaniline?
The InChIKey is CZZWBQGZVPSFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c16-11-14-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H.
What are the key properties of N-isothiocyanato-N-phenylaniline?
N-isothiocyanato-N-phenylaniline has a molecular weight of 226.30 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-isothiocyanato-N-phenylaniline is sourced from PubChem (CID 56632146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).