N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine

C28H25NO2S — CID 22139447

IUPACN-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine
SMILESCOc1ccc(CNc2ccc(OCc3ccccc3)c3c2Cc2ccccc2S3)cc1
InChIInChI=1S/C28H25NO2S/c1-30-23-13-11-20(12-14-23)18-29-25-15-16-26(31-19-21-7-3-2-4-8-21)28-24(25)17-22-9-5-6-10-27(22)32-28/h2-16,29H,17-19H2,1H3
InChIKeyJFZYPCDOPPVZGE-UHFFFAOYSA-N
MW439.58 g/mol
LogP6.94
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine

N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine (PubChem CID 22139447) has the molecular formula C28H25NO2S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine
PubChem CID22139447
Molecular FormulaC28H25NO2S
Molecular Weight439.58 g/mol
Exact Mass439.16
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine
SMILESCOc1ccc(CNc2ccc(OCc3ccccc3)c3c2Cc2ccccc2S3)cc1
InChIInChI=1S/C28H25NO2S/c1-30-23-13-11-20(12-14-23)18-29-25-15-16-26(31-19-21-7-3-2-4-8-21)28-24(25)17-22-9-5-6-10-27(22)32-28/h2-16,29H,17-19H2,1H3
InChIKeyJFZYPCDOPPVZGE-UHFFFAOYSA-N
XLogP6.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-phenylmethoxyaniline
CID 54801511
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
2-fluoro-5-methoxy-N-[(4-phenylmethoxyphenyl)methyl]aniline
CID 113253994
1-[2-[(4-methoxyphenyl)methylamino]-4-phenylmethoxyphenyl]propan-1-one
CID 174559518
N-[(4-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801333
N-[(4-methoxyphenyl)methyl]-6-phenylmethoxynaphthalen-2-amine
CID 25139545
N-[(4-methoxyphenyl)methyl]-2-(2-phenylmethoxyanilino)acetamide
CID 54827829
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-[(4-phenylmethoxyphenoxy)methyl]aniline
CID 50888447
N-[[4-(2-phenylethoxy)phenyl]methyl]-2-phenylmethoxyaniline
CID 54801515
N-(4-methoxyphenyl)-N'-(2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 54805807
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
N-ethyl-2,5-bis(phenylmethoxy)aniline
CID 15565906

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine (CID 22139447) is N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine is COc1ccc(CNc2ccc(OCc3ccccc3)c3c2Cc2ccccc2S3)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine?
The InChIKey is JFZYPCDOPPVZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO2S/c1-30-23-13-11-20(12-14-23)18-29-25-15-16-26(31-19-21-7-3-2-4-8-21)28-24(25)17-22-9-5-6-10-27(22)32-28/h2-16,29H,17-19H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine?
N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine has a molecular weight of 439.58 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-9H-thioxanthen-1-amine is sourced from PubChem (CID 22139447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).