N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline

C19H26NO2PS — CID 4299558

IUPACN-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline
SMILESCCOP(=S)(OCC)C(Nc1ccc(CC)cc1)c1ccccc1
InChIInChI=1S/C19H26NO2PS/c1-4-16-12-14-18(15-13-16)20-19(17-10-8-7-9-11-17)23(24,21-5-2)22-6-3/h7-15,19-20H,4-6H2,1-3H3
InChIKeyWGXRQOOCJSFRHV-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.74
Rot. Bonds9

About N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline

N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline (PubChem CID 4299558) has the molecular formula C19H26NO2PS and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline.

Molecular Properties

Compound NameN-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline
PubChem CID4299558
Molecular FormulaC19H26NO2PS
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC NameN-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline
SMILESCCOP(=S)(OCC)C(Nc1ccc(CC)cc1)c1ccccc1
InChIInChI=1S/C19H26NO2PS/c1-4-16-12-14-18(15-13-16)20-19(17-10-8-7-9-11-17)23(24,21-5-2)22-6-3/h7-15,19-20H,4-6H2,1-3H3
InChIKeyWGXRQOOCJSFRHV-UHFFFAOYSA-N
XLogP5.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzhydryl-4-ethylaniline
CID 175202309
N-[[diethoxy(methylidene)-λ5-phosphanyl]-phenylmethyl]aniline
CID 134831024
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571
ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid
CID 139059162
N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline
CID 5112991
N-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline
CID 11862895
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate
CID 23696684
N-[1-(4-ethylphenyl)ethyl]aniline
CID 43190038
(2S)-2-(4-ethylanilino)-2-phenylacetamide
CID 33403571
N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline
CID 11862716
N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline
CID 630631

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline?
The IUPAC name of N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline (CID 4299558) is N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline.
What is the SMILES notation for N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline?
The canonical SMILES for N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline is CCOP(=S)(OCC)C(Nc1ccc(CC)cc1)c1ccccc1.
What is the InChIKey of N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline?
The InChIKey is WGXRQOOCJSFRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NO2PS/c1-4-16-12-14-18(15-13-16)20-19(17-10-8-7-9-11-17)23(24,21-5-2)22-6-3/h7-15,19-20H,4-6H2,1-3H3.
What are the key properties of N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline?
N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline has a molecular weight of 363.46 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline is sourced from PubChem (CID 4299558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).