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

C25H25NO4S — CID 53321819

IUPAC(3R,4S)-4-(4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione
SMILESCOc1ccc([C@@H]2[C@@H](c3ccccc3)C(=S)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C25H25NO4S/c1-27-19-12-10-17(11-13-19)23-22(16-8-6-5-7-9-16)25(31)26(23)18-14-20(28-2)24(30-4)21(15-18)29-3/h5-15,22-23H,1-4H3/t22-,23-/m1/s1
InChIKeySSPMNBWELACZTI-DHIUTWEWSA-N
MW435.55 g/mol
LogP5.39
Rot. Bonds7

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

(3R,4S)-4-(4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione (PubChem CID 53321819) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is (3R,4S)-4-(4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione.

Molecular Properties

Compound Name(3R,4S)-4-(4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione
PubChem CID53321819
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name(3R,4S)-4-(4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione
SMILESCOc1ccc([C@@H]2[C@@H](c3ccccc3)C(=S)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C25H25NO4S/c1-27-19-12-10-17(11-13-19)23-22(16-8-6-5-7-9-16)25(31)26(23)18-14-20(28-2)24(30-4)21(15-18)29-3/h5-15,22-23H,1-4H3/t22-,23-/m1/s1
InChIKeySSPMNBWELACZTI-DHIUTWEWSA-N
XLogP5.39
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione?
The IUPAC name of (3R,4S)-4-(4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione (CID 53321819) is (3R,4S)-4-(4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione.
What is the SMILES notation for (3R,4S)-4-(4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione?
The canonical SMILES for (3R,4S)-4-(4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione is COc1ccc([C@@H]2[C@@H](c3ccccc3)C(=S)N2c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (3R,4S)-4-(4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione?
The InChIKey is SSPMNBWELACZTI-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-27-19-12-10-17(11-13-19)23-22(16-8-6-5-7-9-16)25(31)26(23)18-14-20(28-2)24(30-4)21(15-18)29-3/h5-15,22-23H,1-4H3/t22-,23-/m1/s1.
What are the key properties of (3R,4S)-4-(4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione?
(3R,4S)-4-(4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione has a molecular weight of 435.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidine-2-thione is sourced from PubChem (CID 53321819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).