1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea

C15H21FN2O4S — CID 108898530

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)NCc1cccc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21FN2O4S/c1-22-7-6-18(14-5-8-23(20,21)11-14)15(19)17-10-12-3-2-4-13(16)9-12/h2-4,9,14H,5-8,10-11H2,1H3,(H,17,19)
InChIKeyURSMFVSGIXFFHS-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.17
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea

1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea (PubChem CID 108898530) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea
PubChem CID108898530
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)NCc1cccc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21FN2O4S/c1-22-7-6-18(14-5-8-23(20,21)11-14)15(19)17-10-12-3-2-4-13(16)9-12/h2-4,9,14H,5-8,10-11H2,1H3,(H,17,19)
InChIKeyURSMFVSGIXFFHS-UHFFFAOYSA-N
XLogP1.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,4-Difluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 45829696
1-[(4-Fluorophenyl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 53532634
1-[(4-Fluorophenyl)methyl]-1-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 53535086
1-Benzyl-3-((3-methoxytetrahydrothiophen-3-yl)methyl)urea
CID 71804936
1-[(3-Fluoro-4-methylphenyl)methyl]-3-(4-methylsulfonylbutan-2-yl)urea
CID 75381216
Ethyl 2-[[2-(2-fluorophenyl)-1,3-thiazolidine-3-carbonyl]amino]acetate
CID 4414070
2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 4830495
N-(1,1-dioxidotetrahydro-3-thienyl)-4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinecarboxamide
CID 45207766
3-(4-Fluorobenzyl)-1-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)urea
CID 49676642
1-[1-(3,4-Difluorophenyl)ethyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea
CID 51077534

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea (CID 108898530) is 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea is COCCN(C(=O)NCc1cccc(F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea?
The InChIKey is URSMFVSGIXFFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-22-7-6-18(14-5-8-23(20,21)11-14)15(19)17-10-12-3-2-4-13(16)9-12/h2-4,9,14H,5-8,10-11H2,1H3,(H,17,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea has a molecular weight of 344.41 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 108898530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).