1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea

C14H17F3N2O3S — CID 108989832

IUPAC1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17F3N2O3S/c1-2-19(12-6-7-23(21,22)9-12)13(20)18-11-5-3-4-10(8-11)14(15,16)17/h3-5,8,12H,2,6-7,9H2,1H3,(H,18,20)
InChIKeyLCLPHZCEUOHZJT-UHFFFAOYSA-N
MW350.36 g/mol
LogP2.75
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 108989832) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID108989832
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17F3N2O3S/c1-2-19(12-6-7-23(21,22)9-12)13(20)18-11-5-3-4-10(8-11)14(15,16)17/h3-5,8,12H,2,6-7,9H2,1H3,(H,18,20)
InChIKeyLCLPHZCEUOHZJT-UHFFFAOYSA-N
XLogP2.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989837
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526948
3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989871
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(9H-fluoren-2-yl)urea
CID 131908673
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
CID 125157042
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478
1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 75391286
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea
CID 108886793
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 97246115
methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989838

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea (CID 108989832) is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea is CCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LCLPHZCEUOHZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-2-19(12-6-7-23(21,22)9-12)13(20)18-11-5-3-4-10(8-11)14(15,16)17/h3-5,8,12H,2,6-7,9H2,1H3,(H,18,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea?
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 350.36 g/mol, XLogP of 2.75, 3 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)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108989832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).