N-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane

C17H23Cl2N2O2PS — CID 172946769

IUPACN-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane
SMILESC.C.CN(/N=C/c1ccc(OCOc2ccccc2)cc1)P(=S)(Cl)Cl
InChIInChI=1S/C15H15Cl2N2O2PS.2CH4/c1-19(22(16,17)23)18-11-13-7-9-15(10-8-13)21-12-20-14-5-3-2-4-6-14;;/h2-11H,12H2,1H3;2*1H4/b18-11+;;
InChIKeyNWEYQXLWOMIRLI-UMVVUDSKSA-N
MW421.33 g/mol
LogP6.34
Rot. Bonds7

About N-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane

N-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane (PubChem CID 172946769) has the molecular formula C17H23Cl2N2O2PS and a molecular weight of 421.33 g/mol. Its IUPAC name is N-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane.

Molecular Properties

Compound NameN-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane
PubChem CID172946769
Molecular FormulaC17H23Cl2N2O2PS
Molecular Weight421.33 g/mol
Exact Mass420.06
IUPAC NameN-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane
SMILESC.C.CN(/N=C/c1ccc(OCOc2ccccc2)cc1)P(=S)(Cl)Cl
InChIInChI=1S/C15H15Cl2N2O2PS.2CH4/c1-19(22(16,17)23)18-11-13-7-9-15(10-8-13)21-12-20-14-5-3-2-4-6-14;;/h2-11H,12H2,1H3;2*1H4/b18-11+;;
InChIKeyNWEYQXLWOMIRLI-UMVVUDSKSA-N
XLogP6.34
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.33
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine
CID 46242446
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-methylaniline
CID 90481154
N-[[4-[dimethylphosphinothioylimino(diphenyl)-λ5-phosphanyl]phenyl]methylideneamino]-N-methylmethanamine
CID 89017166
tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium
CID 44818066
N-[(4-hexoxyphenyl)methylideneamino]-N-methylaniline
CID 143565465
N-methyl-N-[(E)-(4-propoxyphenyl)methylideneamino]methanamine
CID 110337853
N-benzyl-N-[(4-butoxyphenyl)methylideneamino]aniline
CID 4188991
4-[(E)-(dimethylhydrazinylidene)methyl]-N-methyl-N-phenylaniline
CID 56698447
1-(4-ethoxyphenyl)-N-phenylmethanimine
CID 555222
N-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110339767
N,N-diethyl-4-[[methyl(phenyl)hydrazinylidene]methyl]aniline
CID 54333940
N,N-dimethyl-4-[(4-phenylmethoxyphenyl)iminomethyl]aniline
CID 23965821

Frequently Asked Questions

What is the IUPAC name of N-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane?
The IUPAC name of N-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane (CID 172946769) is N-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane.
What is the SMILES notation for N-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane?
The canonical SMILES for N-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane is C.C.CN(/N=C/c1ccc(OCOc2ccccc2)cc1)P(=S)(Cl)Cl.
What is the InChIKey of N-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane?
The InChIKey is NWEYQXLWOMIRLI-UMVVUDSKSA-N. The full InChI is InChI=1S/C15H15Cl2N2O2PS.2CH4/c1-19(22(16,17)23)18-11-13-7-9-15(10-8-13)21-12-20-14-5-3-2-4-6-14;;/h2-11H,12H2,1H3;2*1H4/b18-11+;;.
What are the key properties of N-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane?
N-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane has a molecular weight of 421.33 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dichlorophosphinothioyl-N-[(E)-[4-(phenoxymethoxy)phenyl]methylideneamino]methanamine;methane is sourced from PubChem (CID 172946769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).