N-(isothiocyanatomethyl)-4-phenylaniline

C14H12N2S — CID 90796551

IUPACN-(isothiocyanatomethyl)-4-phenylaniline
SMILESS=C=NCNc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H12N2S/c17-11-15-10-16-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,16H,10H2
InChIKeyNPQUIWMAIIAHNO-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.83
Rot. Bonds4

About N-(isothiocyanatomethyl)-4-phenylaniline

N-(isothiocyanatomethyl)-4-phenylaniline (PubChem CID 90796551) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is N-(isothiocyanatomethyl)-4-phenylaniline.

Molecular Properties

Compound NameN-(isothiocyanatomethyl)-4-phenylaniline
PubChem CID90796551
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC NameN-(isothiocyanatomethyl)-4-phenylaniline
SMILESS=C=NCNc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H12N2S/c17-11-15-10-16-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,16H,10H2
InChIKeyNPQUIWMAIIAHNO-UHFFFAOYSA-N
XLogP3.83
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-N-(isothiocyanatomethyl)aniline
CID 90830281
N'-(4-phenylphenyl)ethane-1,2-diamine
CID 15319687
1-chloro-3-[4-(4-phenylphenyl)anilino]propan-2-ol
CID 168636829
4-phenyl-N-(thiophen-3-ylmethyl)aniline
CID 43716853
2-methyl-3-(4-phenylanilino)propanoic acid
CID 62253496
4-phenyl-N-(phenylsulfanylmethyl)aniline
CID 174507721
N-[(4-phenylphenyl)methyl]aniline
CID 10658964
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
N-(2-bromoprop-2-enyl)-4-phenylaniline
CID 62253872
N-[(5-iodofuran-2-yl)methyl]-4-phenylaniline
CID 43785167
1-(isothiocyanatomethoxy)-2-methyl-4-phenylbenzene
CID 21388084
4-phenyl-N-(4,4,4-trifluorobutyl)aniline
CID 115513665

Frequently Asked Questions

What is the IUPAC name of N-(isothiocyanatomethyl)-4-phenylaniline?
The IUPAC name of N-(isothiocyanatomethyl)-4-phenylaniline (CID 90796551) is N-(isothiocyanatomethyl)-4-phenylaniline.
What is the SMILES notation for N-(isothiocyanatomethyl)-4-phenylaniline?
The canonical SMILES for N-(isothiocyanatomethyl)-4-phenylaniline is S=C=NCNc1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-(isothiocyanatomethyl)-4-phenylaniline?
The InChIKey is NPQUIWMAIIAHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c17-11-15-10-16-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,16H,10H2.
What are the key properties of N-(isothiocyanatomethyl)-4-phenylaniline?
N-(isothiocyanatomethyl)-4-phenylaniline has a molecular weight of 240.33 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isothiocyanatomethyl)-4-phenylaniline is sourced from PubChem (CID 90796551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).