3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea

C14H18F2N2O3S — CID 94184140

IUPAC3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
SMILESC[C@@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2N2O3S/c1-9(10-3-4-12(15)13(16)7-10)17-14(19)18(2)11-5-6-22(20,21)8-11/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,17,19)/t9-,11+/m1/s1
InChIKeyQJWVZUSRXMSCBP-KOLCDFICSA-N
MW332.37 g/mol
LogP1.85
Rot. Bonds3

About 3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea

3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea (PubChem CID 94184140) has the molecular formula C14H18F2N2O3S and a molecular weight of 332.37 g/mol. Its IUPAC name is 3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea.

Molecular Properties

Compound Name3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
PubChem CID94184140
Molecular FormulaC14H18F2N2O3S
Molecular Weight332.37 g/mol
Exact Mass332.10
IUPAC Name3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
SMILESC[C@@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2N2O3S/c1-9(10-3-4-12(15)13(16)7-10)17-14(19)18(2)11-5-6-22(20,21)8-11/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,17,19)/t9-,11+/m1/s1
InChIKeyQJWVZUSRXMSCBP-KOLCDFICSA-N
XLogP1.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea with MolForge

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Related Compounds

3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184138
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
CID 94180332
N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 51073903
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 47024784
N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108985725
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 97089176
3-(2,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108063
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea
CID 94179740
N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648817
(3R)-3-acetamido-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 38831458
3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108989449
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea
CID 43063565

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea?
The IUPAC name of 3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea (CID 94184140) is 3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea.
What is the SMILES notation for 3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea?
The canonical SMILES for 3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea is C[C@@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea?
The InChIKey is QJWVZUSRXMSCBP-KOLCDFICSA-N. The full InChI is InChI=1S/C14H18F2N2O3S/c1-9(10-3-4-12(15)13(16)7-10)17-14(19)18(2)11-5-6-22(20,21)8-11/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,17,19)/t9-,11+/m1/s1.
What are the key properties of 3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea?
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea has a molecular weight of 332.37 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea is sourced from PubChem (CID 94184140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).