S-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate

C25H24N2O2S — CID 11069756

IUPACS-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate
SMILESC[C@@H]1N(c2ccccc2)C(=O)[C@@]1(SC(=O)N(C)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H24N2O2S/c1-19-25(21-14-8-4-9-15-21,23(28)27(19)22-16-10-5-11-17-22)30-24(29)26(2)18-20-12-6-3-7-13-20/h3-17,19H,18H2,1-2H3/t19-,25-/m0/s1
InChIKeyHKHAMWMMHSLHDK-DFBJGRDBSA-N
MW416.55 g/mol
LogP5.30
Rot. Bonds5

About S-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate

S-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate (PubChem CID 11069756) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is S-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate.

Molecular Properties

Compound NameS-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate
PubChem CID11069756
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC NameS-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate
SMILESC[C@@H]1N(c2ccccc2)C(=O)[C@@]1(SC(=O)N(C)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H24N2O2S/c1-19-25(21-14-8-4-9-15-21,23(28)27(19)22-16-10-5-11-17-22)30-24(29)26(2)18-20-12-6-3-7-13-20/h3-17,19H,18H2,1-2H3/t19-,25-/m0/s1
InChIKeyHKHAMWMMHSLHDK-DFBJGRDBSA-N
XLogP5.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one
CID 162406085
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
(2S)-N-benzyl-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-methylpropanamide
CID 2104262
(3-oxocyclobutyl) N-benzyl-N-methylcarbamate
CID 176797150
[benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate
CID 134917372
N-benzyl-N,N'-dimethyl-N'-phenyloxamide
CID 108518736
N,N'-dibenzyl-N'-(2-hydroxyethyl)-N-methyloxamide
CID 108518757
3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid
CID 130891258
N-benzyl-3-(3,5-dioxopyrazolidin-4-yl)-N-methylpropanamide
CID 110703657
N-benzyl-N-methylpentanamide
CID 4629611
1-N,4-N-dibenzyl-1,2,2,3,3,4,5,5,6,6-decafluoro-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 5018753
3-[acetyl(benzyl)amino]-N-benzyl-N-methylpropanamide
CID 113118209

Frequently Asked Questions

What is the IUPAC name of S-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate?
The IUPAC name of S-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate (CID 11069756) is S-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate.
What is the SMILES notation for S-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate?
The canonical SMILES for S-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate is C[C@@H]1N(c2ccccc2)C(=O)[C@@]1(SC(=O)N(C)Cc1ccccc1)c1ccccc1.
What is the InChIKey of S-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate?
The InChIKey is HKHAMWMMHSLHDK-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-19-25(21-14-8-4-9-15-21,23(28)27(19)22-16-10-5-11-17-22)30-24(29)26(2)18-20-12-6-3-7-13-20/h3-17,19H,18H2,1-2H3/t19-,25-/m0/s1.
What are the key properties of S-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate?
S-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate has a molecular weight of 416.55 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S,3R)-2-methyl-4-oxo-1,3-diphenylazetidin-3-yl] N-benzyl-N-methylcarbamothioate is sourced from PubChem (CID 11069756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).