3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea

C16H24N2O4S — CID 94022619

IUPAC3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
SMILESCOc1ccccc1[C@@H](C)N(C)C(=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O4S/c1-12(14-6-4-5-7-15(14)22-3)18(2)16(19)17-10-13-8-9-23(20,21)11-13/h4-7,12-13H,8-11H2,1-3H3,(H,17,19)/t12-,13+/m1/s1
InChIKeyRMOWKAXLJQRWOP-OLZOCXBDSA-N
MW340.45 g/mol
LogP1.83
Rot. Bonds5

About 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea

3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea (PubChem CID 94022619) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
PubChem CID94022619
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
SMILESCOc1ccccc1[C@@H](C)N(C)C(=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O4S/c1-12(14-6-4-5-7-15(14)22-3)18(2)16(19)17-10-13-8-9-23(20,21)11-13/h4-7,12-13H,8-11H2,1-3H3,(H,17,19)/t12-,13+/m1/s1
InChIKeyRMOWKAXLJQRWOP-OLZOCXBDSA-N
XLogP1.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide
CID 71898156
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea
CID 94179740
3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282586
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(2-ethoxyphenoxy)acetamide
CID 94006317
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea
CID 95341993
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide
CID 94020752
1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea
CID 122566053
1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 105131622
2-cyclopentyl-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
CID 134054508
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(N-methylanilino)acetamide
CID 94216251
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 94021918

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea?
The IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea (CID 94022619) is 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea?
The canonical SMILES for 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea is COc1ccccc1[C@@H](C)N(C)C(=O)NC[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea?
The InChIKey is RMOWKAXLJQRWOP-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-12(14-6-4-5-7-15(14)22-3)18(2)16(19)17-10-13-8-9-23(20,21)11-13/h4-7,12-13H,8-11H2,1-3H3,(H,17,19)/t12-,13+/m1/s1.
What are the key properties of 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea?
3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea has a molecular weight of 340.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 94022619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).