2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol

C26H24N2O2S — CID 165155700

IUPAC2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol
SMILESOc1ccc(Sc2ccc(O)c(CNc3ccccc3)c2)cc1CNc1ccccc1
InChIInChI=1S/C26H24N2O2S/c29-25-13-11-23(15-19(25)17-27-21-7-3-1-4-8-21)31-24-12-14-26(30)20(16-24)18-28-22-9-5-2-6-10-22/h1-16,27-30H,17-18H2
InChIKeyLRSAJVCCTOHFRZ-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.47
Rot. Bonds8

About 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol

2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol (PubChem CID 165155700) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol.

Molecular Properties

Compound Name2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol
PubChem CID165155700
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol
SMILESOc1ccc(Sc2ccc(O)c(CNc3ccccc3)c2)cc1CNc1ccccc1
InChIInChI=1S/C26H24N2O2S/c29-25-13-11-23(15-19(25)17-27-21-7-3-1-4-8-21)31-24-12-14-26(30)20(16-24)18-28-22-9-5-2-6-10-22/h1-16,27-30H,17-18H2
InChIKeyLRSAJVCCTOHFRZ-UHFFFAOYSA-N
XLogP6.47
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane
CID 142216385
4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol
CID 69010914
2-[(3-fluoroanilino)methyl]phenol
CID 27267422
2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol
CID 82674879
2-[(3-methylanilino)methyl]benzene-1,4-diol
CID 82681028
2-[(4-hydroxyanilino)methyl]-4-methylphenol
CID 55205511
4-bromo-2-[(4-phenylmethoxyanilino)methyl]phenol
CID 51047282
2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid
CID 91877621
2-[[4-(4-methylphenyl)anilino]methyl]phenol
CID 122182729
3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid
CID 43321865
2-[(3-ethynylanilino)methyl]-4-methylphenol
CID 63322524
4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 70545209

Frequently Asked Questions

What is the IUPAC name of 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol?
The IUPAC name of 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol (CID 165155700) is 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol.
What is the SMILES notation for 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol?
The canonical SMILES for 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol is Oc1ccc(Sc2ccc(O)c(CNc3ccccc3)c2)cc1CNc1ccccc1.
What is the InChIKey of 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol?
The InChIKey is LRSAJVCCTOHFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c29-25-13-11-23(15-19(25)17-27-21-7-3-1-4-8-21)31-24-12-14-26(30)20(16-24)18-28-22-9-5-2-6-10-22/h1-16,27-30H,17-18H2.
What are the key properties of 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol?
2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol has a molecular weight of 428.56 g/mol, XLogP of 6.47, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol is sourced from PubChem (CID 165155700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).