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

C17H26FN3O3S — CID 108900078

IUPAC1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea
SMILESCN(C)CCN(C(=O)NCCc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H26FN3O3S/c1-20(2)10-11-21(15-8-12-25(23,24)13-15)17(22)19-9-7-14-5-3-4-6-16(14)18/h3-6,15H,7-13H2,1-2H3,(H,19,22)
InChIKeyIMECSWDCMSYVES-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.13
Rot. Bonds7

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

1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea (PubChem CID 108900078) has the molecular formula C17H26FN3O3S and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea
PubChem CID108900078
Molecular FormulaC17H26FN3O3S
Molecular Weight371.48 g/mol
Exact Mass371.17
IUPAC Name1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea
SMILESCN(C)CCN(C(=O)NCCc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H26FN3O3S/c1-20(2)10-11-21(15-8-12-25(23,24)13-15)17(22)19-9-7-14-5-3-4-6-16(14)18/h3-6,15H,7-13H2,1-2H3,(H,19,22)
InChIKeyIMECSWDCMSYVES-UHFFFAOYSA-N
XLogP1.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108899906
N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide
CID 108985174
3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318
3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108900318
N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 113056066
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109308290
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874622
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea
CID 112970206
3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108898708
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-(2-methoxyethyl)urea
CID 108901231
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362252
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 40643577

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea (CID 108900078) is 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea is CN(C)CCN(C(=O)NCCc1ccccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea?
The InChIKey is IMECSWDCMSYVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O3S/c1-20(2)10-11-21(15-8-12-25(23,24)13-15)17(22)19-9-7-14-5-3-4-6-16(14)18/h3-6,15H,7-13H2,1-2H3,(H,19,22).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea?
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea has a molecular weight of 371.48 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea is sourced from PubChem (CID 108900078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).