1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

C13H15F3N2O3S — CID 47032195

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC1CCS(=O)(=O)C1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)10-1-3-11(4-2-10)18-12(19)17-7-9-5-6-22(20,21)8-9/h1-4,9H,5-8H2,(H2,17,18,19)
InChIKeyVCLJGSUSWAVMHK-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.26
Rot. Bonds3

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 47032195) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID47032195
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC1CCS(=O)(=O)C1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)10-1-3-11(4-2-10)18-12(19)17-7-9-5-6-22(20,21)8-9/h1-4,9H,5-8H2,(H2,17,18,19)
InChIKeyVCLJGSUSWAVMHK-UHFFFAOYSA-N
XLogP2.26
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827844
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62132159
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62131297
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
CID 47220631
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 95129992
1-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 91624185
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295918
1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 105092966
5-[[(3S)-1,1-dioxothiolan-3-yl]methylcarbamoylamino]-2-methoxy-N-methylbenzamide
CID 97436715

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 47032195) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(NCC1CCS(=O)(=O)C1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is VCLJGSUSWAVMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c14-13(15,16)10-1-3-11(4-2-10)18-12(19)17-7-9-5-6-22(20,21)8-9/h1-4,9H,5-8H2,(H2,17,18,19).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 336.34 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 47032195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).