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

C15H20F2N2O3S — CID 94179740

IUPAC1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea
SMILESC[C@H](c1ccc(F)c(F)c1)N(C)C(=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20F2N2O3S/c1-10(12-3-4-13(16)14(17)7-12)19(2)15(20)18-8-11-5-6-23(21,22)9-11/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,20)/t10-,11+/m1/s1
InChIKeyGGFICRJFOGDSMN-MNOVXSKESA-N
MW346.40 g/mol
LogP2.10
Rot. Bonds4

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

1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea (PubChem CID 94179740) has the molecular formula C15H20F2N2O3S and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea
PubChem CID94179740
Molecular FormulaC15H20F2N2O3S
Molecular Weight346.40 g/mol
Exact Mass346.12
IUPAC Name1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea
SMILESC[C@H](c1ccc(F)c(F)c1)N(C)C(=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20F2N2O3S/c1-10(12-3-4-13(16)14(17)7-12)19(2)15(20)18-8-11-5-6-23(21,22)9-11/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,20)/t10-,11+/m1/s1
InChIKeyGGFICRJFOGDSMN-MNOVXSKESA-N
XLogP2.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94022619
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184140
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184138
N-[1-(3,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42958193
N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 51073903
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 86878314
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62131297
3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 94058786
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(N-methylanilino)acetamide
CID 94216251
N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 47160080
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide
CID 60731815

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea?
The IUPAC name of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea (CID 94179740) is 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea.
What is the SMILES notation for 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea?
The canonical SMILES for 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea is C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)NC[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea?
The InChIKey is GGFICRJFOGDSMN-MNOVXSKESA-N. The full InChI is InChI=1S/C15H20F2N2O3S/c1-10(12-3-4-13(16)14(17)7-12)19(2)15(20)18-8-11-5-6-23(21,22)9-11/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,20)/t10-,11+/m1/s1.
What are the key properties of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea?
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea has a molecular weight of 346.40 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea is sourced from PubChem (CID 94179740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).