[4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol

C36H33NOS2 — CID 73461398

IUPAC[4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol
SMILESCOc1ccc(N(c2ccc(C=C(c3ccc(C)cc3)c3ccc(CS)cc3)cc2)c2ccc(CS)cc2)cc1
InChIInChI=1S/C36H33NOS2/c1-26-3-11-30(12-4-26)36(31-13-5-28(24-39)6-14-31)23-27-7-15-32(16-8-27)37(33-17-9-29(25-40)10-18-33)34-19-21-35(38-2)22-20-34/h3-23,39-40H,24-25H2,1-2H3
InChIKeyDKPSOJAGNOGEGF-UHFFFAOYSA-N
MW559.80 g/mol
LogP9.92
Rot. Bonds9

About [4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol

[4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol (PubChem CID 73461398) has the molecular formula C36H33NOS2 and a molecular weight of 559.80 g/mol. Its IUPAC name is [4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol.

Molecular Properties

Compound Name[4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol
PubChem CID73461398
Molecular FormulaC36H33NOS2
Molecular Weight559.80 g/mol
Exact Mass559.20
IUPAC Name[4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol
SMILESCOc1ccc(N(c2ccc(C=C(c3ccc(C)cc3)c3ccc(CS)cc3)cc2)c2ccc(CS)cc2)cc1
InChIInChI=1S/C36H33NOS2/c1-26-3-11-30(12-4-26)36(31-13-5-28(24-39)6-14-31)23-27-7-15-32(16-8-27)37(33-17-9-29(25-40)10-18-33)34-19-21-35(38-2)22-20-34/h3-23,39-40H,24-25H2,1-2H3
InChIKeyDKPSOJAGNOGEGF-UHFFFAOYSA-N
XLogP9.92
TPSA12.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 54214278
[4-[4-(hydroxymethyl)-N-[4-[(Z)-1-[4-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]phenyl]-2-[4-[(E)-2-[4-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]phenyl]-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino]phenyl]methanol
CID 159978372
[4-[2-[4-[4-[2,2-bis(4-methoxyphenyl)ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]-1-[4-(hydroxymethyl)phenyl]ethenyl]phenyl]methanol
CID 58325614
N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 22899856
4-[(Z)-2-(4-methoxyphenyl)-2-[4-[(E)-1-(4-methoxyphenyl)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 163788418
4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]-N-[4-[4-(N-[4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 163442886
[4-[(E)-1-(4-methoxyphenyl)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl] 2-oxopropyl carbonate
CID 20582109
4-[(E)-2-(4-methoxyphenyl)-2-(4-methylphenyl)ethenyl]aniline
CID 122467021
4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline
CID 87385829
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-(4-methylphenyl)-1-phenylethenyl]phenyl]aniline
CID 58841601
[4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate
CID 59801352
3-[4-[2-[4-(N-[4-(4-butoxyphenyl)phenyl]-4-methylanilino)phenyl]-1-[4-(3-hydroxypropoxy)phenyl]ethenyl]phenoxy]propan-1-ol
CID 59739359

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol?
The IUPAC name of [4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol (CID 73461398) is [4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol.
What is the SMILES notation for [4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol?
The canonical SMILES for [4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol is COc1ccc(N(c2ccc(C=C(c3ccc(C)cc3)c3ccc(CS)cc3)cc2)c2ccc(CS)cc2)cc1.
What is the InChIKey of [4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol?
The InChIKey is DKPSOJAGNOGEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NOS2/c1-26-3-11-30(12-4-26)36(31-13-5-28(24-39)6-14-31)23-27-7-15-32(16-8-27)37(33-17-9-29(25-40)10-18-33)34-19-21-35(38-2)22-20-34/h3-23,39-40H,24-25H2,1-2H3.
What are the key properties of [4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol?
[4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol has a molecular weight of 559.80 g/mol, XLogP of 9.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol is sourced from PubChem (CID 73461398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).