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

C15H20F2N2O3S — CID 51077534

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)NCC1CCS(=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)
InChIKeyGGFICRJFOGDSMN-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.10
Rot. Bonds4

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

1-[1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea (PubChem CID 51077534) has the molecular formula C15H20F2N2O3S and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea
PubChem CID51077534
Molecular FormulaC15H20F2N2O3S
Molecular Weight346.40 g/mol
Exact Mass346.12
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)NCC1CCS(=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)
InChIKeyGGFICRJFOGDSMN-UHFFFAOYSA-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-[1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea with MolForge

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Related Compounds

(4S)-1-(2-methylsulfanylethyl)-4-phenylimidazolidin-2-one
CID 155543700
(4S)-1-(2-methylsulfinylethyl)-4-phenylimidazolidin-2-one
CID 155543779
N-benzyl-N'-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)urea
CID 2831175
1-Benzyl-3-(1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 3152348
3-[2-[1-(3,4-Difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide
CID 42936101
N-benzyl-N~2~-[(1,1-dioxidotetrahydrothiophen-3-yl)carbamoyl]-L-valinamide
CID 45494986
2-[(3,4-difluorophenyl)methyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 45807896
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 45810763
1-[1-(3,4-Difluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 45829696
3-[2-[1-(2,5-Difluorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide
CID 45834393
1-(1,1-Dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194
N-[1-(2,4-difluorophenyl)ethyl]-2-ethylsulfonylacetamide
CID 47207407

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea (CID 51077534) is 1-[1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea is CC(c1ccc(F)c(F)c1)N(C)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea?
The InChIKey is GGFICRJFOGDSMN-UHFFFAOYSA-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).
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea?
1-[1-(3,4-difluorophenyl)ethyl]-3-[(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-[1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea is sourced from PubChem (CID 51077534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).