1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea

C14H17F3N2O3S — CID 75427492

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea
SMILESO=C(NC1CCS(=O)(=O)C1)NC(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H17F3N2O3S/c15-14(16,17)12(8-10-4-2-1-3-5-10)19-13(20)18-11-6-7-23(21,22)9-11/h1-5,11-12H,6-9H2,(H2,18,19,20)
InChIKeyPDLIPGBGXBGBOZ-UHFFFAOYSA-N
MW350.36 g/mol
LogP1.65
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea

1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea (PubChem CID 75427492) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea
PubChem CID75427492
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea
SMILESO=C(NC1CCS(=O)(=O)C1)NC(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H17F3N2O3S/c15-14(16,17)12(8-10-4-2-1-3-5-10)19-13(20)18-11-6-7-23(21,22)9-11/h1-5,11-12H,6-9H2,(H2,18,19,20)
InChIKeyPDLIPGBGXBGBOZ-UHFFFAOYSA-N
XLogP1.65
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
(2R)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-methyl-3-phenylpropanamide
CID 94934408
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea
CID 124739786
N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71829698
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194
1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea
CID 51081517
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide
CID 39311196
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4026635
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167
(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51684158

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea (CID 75427492) is 1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea is O=C(NC1CCS(=O)(=O)C1)NC(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea?
The InChIKey is PDLIPGBGXBGBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c15-14(16,17)12(8-10-4-2-1-3-5-10)19-13(20)18-11-6-7-23(21,22)9-11/h1-5,11-12H,6-9H2,(H2,18,19,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea has a molecular weight of 350.36 g/mol, XLogP of 1.65, 4 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)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea is sourced from PubChem (CID 75427492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).