N-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline

C18H24NOPS — CID 11862895

IUPACN-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline
SMILESCC(C)CO[P@@](C)(=S)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H24NOPS/c1-15(2)14-20-21(3,22)18(16-10-6-4-7-11-16)19-17-12-8-5-9-13-17/h4-13,15,18-19H,14H2,1-3H3/t18-,21-/m0/s1
InChIKeyWDWVIWIUPJZKAT-RXVVDRJESA-N
MW333.44 g/mol
LogP5.49
Rot. Bonds7

About N-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline

N-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline (PubChem CID 11862895) has the molecular formula C18H24NOPS and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline.

Molecular Properties

Compound NameN-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline
PubChem CID11862895
Molecular FormulaC18H24NOPS
Molecular Weight333.44 g/mol
Exact Mass333.13
IUPAC NameN-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline
SMILESCC(C)CO[P@@](C)(=S)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H24NOPS/c1-15(2)14-20-21(3,22)18(16-10-6-4-7-11-16)19-17-12-8-5-9-13-17/h4-13,15,18-19H,14H2,1-3H3/t18-,21-/m0/s1
InChIKeyWDWVIWIUPJZKAT-RXVVDRJESA-N
XLogP5.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[methyl(2-methylpropoxy)phosphoryl]-phenylmethyl]aniline
CID 3573903
4-[[(R)-anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
CID 11862710
N-[[diethoxy(methylidene)-λ5-phosphanyl]-phenylmethyl]aniline
CID 134831024
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline
CID 4299558
N-[bis(2-methylpropoxy)phosphoryl]aniline
CID 3065120
4-[[anilino(phenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 3266264
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
N-[dipentoxyphosphoryl(phenyl)methyl]aniline
CID 100986575
N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline
CID 11862716
N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline
CID 5112991
N-[(1S,2R)-2-methyl-1-phenylbutyl]aniline
CID 10837600

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline?
The IUPAC name of N-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline (CID 11862895) is N-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline.
What is the SMILES notation for N-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline?
The canonical SMILES for N-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline is CC(C)CO[P@@](C)(=S)[C@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of N-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline?
The InChIKey is WDWVIWIUPJZKAT-RXVVDRJESA-N. The full InChI is InChI=1S/C18H24NOPS/c1-15(2)14-20-21(3,22)18(16-10-6-4-7-11-16)19-17-12-8-5-9-13-17/h4-13,15,18-19H,14H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of N-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline?
N-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline has a molecular weight of 333.44 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[methyl(2-methylpropoxy)phosphinothioyl]-phenylmethyl]aniline is sourced from PubChem (CID 11862895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).