1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea

C13H23F3N2O3S — CID 75522552

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
SMILESCN(C(=O)NC(CC(C)(C)C)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23F3N2O3S/c1-12(2,3)7-10(13(14,15)16)17-11(19)18(4)9-5-6-22(20,21)8-9/h9-10H,5-8H2,1-4H3,(H,17,19)
InChIKeyXGPVOZUGCNYBOB-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.18
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea (PubChem CID 75522552) has the molecular formula C13H23F3N2O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
PubChem CID75522552
Molecular FormulaC13H23F3N2O3S
Molecular Weight344.40 g/mol
Exact Mass344.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
SMILESCN(C(=O)NC(CC(C)(C)C)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23F3N2O3S/c1-12(2,3)7-10(13(14,15)16)17-11(19)18(4)9-5-6-22(20,21)8-9/h9-10H,5-8H2,1-4H3,(H,17,19)
InChIKeyXGPVOZUGCNYBOB-UHFFFAOYSA-N
XLogP2.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea (CID 75522552) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea is CN(C(=O)NC(CC(C)(C)C)C(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The InChIKey is XGPVOZUGCNYBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3S/c1-12(2,3)7-10(13(14,15)16)17-11(19)18(4)9-5-6-22(20,21)8-9/h9-10H,5-8H2,1-4H3,(H,17,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea has a molecular weight of 344.40 g/mol, XLogP of 2.18, 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-methyl-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea is sourced from PubChem (CID 75522552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).