N-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline

C26H24N2OS2 — CID 175153964

IUPACN-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline
SMILESCN(Sc1ccccc1)c1ccc(Oc2ccc(N(C)Sc3ccccc3)cc2)cc1
InChIInChI=1S/C26H24N2OS2/c1-27(30-25-9-5-3-6-10-25)21-13-17-23(18-14-21)29-24-19-15-22(16-20-24)28(2)31-26-11-7-4-8-12-26/h3-20H,1-2H3
InChIKeyXXEGDQPCKBNQFM-UHFFFAOYSA-N
MW444.63 g/mol
LogP7.77
Rot. Bonds8

About N-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline

N-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline (PubChem CID 175153964) has the molecular formula C26H24N2OS2 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline.

Molecular Properties

Compound NameN-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline
PubChem CID175153964
Molecular FormulaC26H24N2OS2
Molecular Weight444.63 g/mol
Exact Mass444.13
IUPAC NameN-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline
SMILESCN(Sc1ccccc1)c1ccc(Oc2ccc(N(C)Sc3ccccc3)cc2)cc1
InChIInChI=1S/C26H24N2OS2/c1-27(30-25-9-5-3-6-10-25)21-13-17-23(18-14-21)29-24-19-15-22(16-20-24)28(2)31-26-11-7-4-8-12-26/h3-20H,1-2H3
InChIKeyXXEGDQPCKBNQFM-UHFFFAOYSA-N
XLogP7.77
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-nitro-N-phenylsulfanylaniline
CID 11097305
N-methyl-N-phenylsulfanylhydroxylamine
CID 126575432
N-[4-[4-(N-methylanilino)phenoxy]phenyl]-4-(4-methylphenyl)-N-phenylaniline
CID 23593163
1-methoxy-4-phenylsulfanyloxysulfanylbenzene
CID 57195769
4-[4-[bis(diphenylphosphanyl)amino]phenoxy]-N,N-bis(diphenylphosphanyl)aniline
CID 118584651
4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine
CID 89202314
1-hydroxysulfanyl-4-phenoxybenzene
CID 140545785
iron;phenoxybenzene
CID 174434720
CID 159259752
CID 159259752
potassium phenoxybenzene
CID 19858586
2,2,2-trifluoro-1-[4-[methyl(phenylsulfanyl)amino]phenyl]-1-(1,3-thiazol-2-yl)ethanol
CID 142271228
N,N-dibutyl-4-phenoxyaniline
CID 70287986

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline?
The IUPAC name of N-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline (CID 175153964) is N-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline.
What is the SMILES notation for N-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline?
The canonical SMILES for N-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline is CN(Sc1ccccc1)c1ccc(Oc2ccc(N(C)Sc3ccccc3)cc2)cc1.
What is the InChIKey of N-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline?
The InChIKey is XXEGDQPCKBNQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2OS2/c1-27(30-25-9-5-3-6-10-25)21-13-17-23(18-14-21)29-24-19-15-22(16-20-24)28(2)31-26-11-7-4-8-12-26/h3-20H,1-2H3.
What are the key properties of N-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline?
N-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline has a molecular weight of 444.63 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[methyl(phenylsulfanyl)amino]phenoxy]-N-phenylsulfanylaniline is sourced from PubChem (CID 175153964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).