1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

C8H13F3N2O3S — CID 47165394

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1CCS(=O)(=O)C1)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3S/c9-8(10,11)5-13-7(14)12-3-6-1-2-17(15,16)4-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyBTFZFCHIXGKOFE-UHFFFAOYSA-N
MW274.26 g/mol
LogP0.28
Rot. Bonds3

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47165394) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID47165394
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1CCS(=O)(=O)C1)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3S/c9-8(10,11)5-13-7(14)12-3-6-1-2-17(15,16)4-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyBTFZFCHIXGKOFE-UHFFFAOYSA-N
XLogP0.28
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 50.28
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-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 47165394) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC1CCS(=O)(=O)C1)NCC(F)(F)F.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is BTFZFCHIXGKOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3S/c9-8(10,11)5-13-7(14)12-3-6-1-2-17(15,16)4-6/h6H,1-5H2,(H2,12,13,14).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 274.26 g/mol, XLogP of 0.28, 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-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47165394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).