N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline

C18H24NO3PS — CID 102431976

IUPACN-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1SC)c1ccccc1
InChIInChI=1S/C18H24NO3PS/c1-4-21-23(20,22-5-2)18(15-11-7-6-8-12-15)19-16-13-9-10-14-17(16)24-3/h6-14,18-19H,4-5H2,1-3H3
InChIKeySLJYGZBXARCARH-UHFFFAOYSA-N
MW365.44 g/mol
LogP5.79
Rot. Bonds9

About N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline

N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline (PubChem CID 102431976) has the molecular formula C18H24NO3PS and a molecular weight of 365.44 g/mol. Its IUPAC name is N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline
PubChem CID102431976
Molecular FormulaC18H24NO3PS
Molecular Weight365.44 g/mol
Exact Mass365.12
IUPAC NameN-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1SC)c1ccccc1
InChIInChI=1S/C18H24NO3PS/c1-4-21-23(20,22-5-2)18(15-11-7-6-8-12-15)19-16-13-9-10-14-17(16)24-3/h6-14,18-19H,4-5H2,1-3H3
InChIKeySLJYGZBXARCARH-UHFFFAOYSA-N
XLogP5.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.44
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline
CID 132583108
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-2-methylaniline
CID 102378436
N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline
CID 16744084
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline
CID 71816642
1-diethoxyphosphoryl-N-diphenoxyphosphoryl-1-phenylmethanamine
CID 23415563
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
N'-[diethoxyphosphoryl(phenyl)methyl]benzohydrazide
CID 14923152
N-[(R)-diethoxyphosphoryl(phenyl)methyl]-4-fluorobenzamide
CID 2324721
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline?
The IUPAC name of N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline (CID 102431976) is N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline.
What is the SMILES notation for N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline?
The canonical SMILES for N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline is CCOP(=O)(OCC)C(Nc1ccccc1SC)c1ccccc1.
What is the InChIKey of N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline?
The InChIKey is SLJYGZBXARCARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24NO3PS/c1-4-21-23(20,22-5-2)18(15-11-7-6-8-12-15)19-16-13-9-10-14-17(16)24-3/h6-14,18-19H,4-5H2,1-3H3.
What are the key properties of N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline?
N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline has a molecular weight of 365.44 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline is sourced from PubChem (CID 102431976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).