4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione

C19H21NO4S — CID 50906433

IUPAC4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione
SMILESCOc1ccc(C2CC(=S)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H21NO4S/c1-21-14-7-5-12(6-8-14)15-11-18(25)20(15)13-9-16(22-2)19(24-4)17(10-13)23-3/h5-10,15H,11H2,1-4H3
InChIKeyKDPLWIVBPCAVCP-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.00
Rot. Bonds6

About 4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione

4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione (PubChem CID 50906433) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione
PubChem CID50906433
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione
SMILESCOc1ccc(C2CC(=S)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H21NO4S/c1-21-14-7-5-12(6-8-14)15-11-18(25)20(15)13-9-16(22-2)19(24-4)17(10-13)23-3/h5-10,15H,11H2,1-4H3
InChIKeyKDPLWIVBPCAVCP-UHFFFAOYSA-N
XLogP4.00
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Methoxybenzyl)-3,5-trimethoxyaniline
CID 364712
4-(4-Methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 50906007
4-(4-Methoxyphenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)-azetidin-2-one
CID 50906008
4-(4-Methoxyphenyl)-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 50906009
3,4,5-trimethoxy-N-(4-methoxyphenyl)-N-methylaniline
CID 90671556
(4S)-4-(3-fluoro-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 131974325
(4S)-3-methylidene-4-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 131974451
(4S)-4-(3-ethoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 131974475
(4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 131974476
N-benzhydryl-3,4,5-trimethoxyaniline
CID 2531134
3,4,5-Trimethoxy-N-(3,4,5-trimethoxybenzyl)aniline
CID 4049030
4-(4-Methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,3-oxazol-2-one
CID 44334863

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione?
The IUPAC name of 4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione (CID 50906433) is 4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione is COc1ccc(C2CC(=S)N2c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione?
The InChIKey is KDPLWIVBPCAVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-21-14-7-5-12(6-8-14)15-11-18(25)20(15)13-9-16(22-2)19(24-4)17(10-13)23-3/h5-10,15H,11H2,1-4H3.
What are the key properties of 4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione?
4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione has a molecular weight of 359.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione is sourced from PubChem (CID 50906433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).