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

C13H23F3N2O3S — CID 75448623

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(NC(=O)NCC1CCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3S/c1-12(2,3)6-10(13(14,15)16)18-11(19)17-7-9-4-5-22(20,21)8-9/h9-10H,4-8H2,1-3H3,(H2,17,18,19)
InChIKeyLHUACVWTPPRPHT-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.09
Rot. Bonds4

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

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea (PubChem CID 75448623) has the molecular formula C13H23F3N2O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
PubChem CID75448623
Molecular FormulaC13H23F3N2O3S
Molecular Weight344.40 g/mol
Exact Mass344.14
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(NC(=O)NCC1CCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3S/c1-12(2,3)6-10(13(14,15)16)18-11(19)17-7-9-4-5-22(20,21)8-9/h9-10H,4-8H2,1-3H3,(H2,17,18,19)
InChIKeyLHUACVWTPPRPHT-UHFFFAOYSA-N
XLogP2.09
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea (CID 75448623) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea is CC(C)(C)CC(NC(=O)NCC1CCS(=O)(=O)C1)C(F)(F)F.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
The InChIKey is LHUACVWTPPRPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3S/c1-12(2,3)6-10(13(14,15)16)18-11(19)17-7-9-4-5-22(20,21)8-9/h9-10H,4-8H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea has a molecular weight of 344.40 g/mol, XLogP of 2.09, 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)methyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea is sourced from PubChem (CID 75448623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).