1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea

C14H19FN2O3S — CID 71900528

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea
SMILESCN(C(=O)NCCc1cccc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19FN2O3S/c1-17(13-6-8-21(19,20)10-13)14(18)16-7-5-11-3-2-4-12(15)9-11/h2-4,9,13H,5-8,10H2,1H3,(H,16,18)
InChIKeyDJCWILCGVQIUHO-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.20
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea

1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea (PubChem CID 71900528) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea
PubChem CID71900528
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea
SMILESCN(C(=O)NCCc1cccc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19FN2O3S/c1-17(13-6-8-21(19,20)10-13)14(18)16-7-5-11-3-2-4-12(15)9-11/h2-4,9,13H,5-8,10H2,1H3,(H,16,18)
InChIKeyDJCWILCGVQIUHO-UHFFFAOYSA-N
XLogP1.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea with MolForge

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Related Compounds

(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
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
1-(1,1-Dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194
1-[1-(4-Fluorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
CID 51079582
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CID 53505692
(4aS*,7aR*)-N-[2-(4-fluorophenyl)ethyl]-4-methylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70727326
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)methanesulfonamide
CID 71784664
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)ethanesulfonamide
CID 71784665
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)butane-1-sulfonamide
CID 71784668

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea (CID 71900528) is 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea is CN(C(=O)NCCc1cccc(F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea?
The InChIKey is DJCWILCGVQIUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-17(13-6-8-21(19,20)10-13)14(18)16-7-5-11-3-2-4-12(15)9-11/h2-4,9,13H,5-8,10H2,1H3,(H,16,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea?
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea has a molecular weight of 314.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-methylurea is sourced from PubChem (CID 71900528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).