1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea

C8H13F3N2O2S — CID 154735349

IUPAC1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCC(F)(F)F)NC1CCS(=O)C1
InChIInChI=1S/C8H13F3N2O2S/c9-8(10,11)2-3-12-7(14)13-6-1-4-16(15)5-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyRFZJLZHYYGNFPV-UHFFFAOYSA-N
MW258.26 g/mol
LogP0.76
Rot. Bonds3

About 1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea

1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea (PubChem CID 154735349) has the molecular formula C8H13F3N2O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is 1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea
PubChem CID154735349
Molecular FormulaC8H13F3N2O2S
Molecular Weight258.26 g/mol
Exact Mass258.06
IUPAC Name1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCC(F)(F)F)NC1CCS(=O)C1
InChIInChI=1S/C8H13F3N2O2S/c9-8(10,11)2-3-12-7(14)13-6-1-4-16(15)5-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyRFZJLZHYYGNFPV-UHFFFAOYSA-N
XLogP0.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea (CID 154735349) is 1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea is O=C(NCCC(F)(F)F)NC1CCS(=O)C1.
What is the InChIKey of 1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is RFZJLZHYYGNFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S/c9-8(10,11)2-3-12-7(14)13-6-1-4-16(15)5-6/h6H,1-5H2,(H2,12,13,14).
What are the key properties of 1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea?
1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 258.26 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 154735349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).