1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea

C8H13F3N2OS — CID 115766563

IUPAC1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C(=O)NCC(F)(F)F)C1CCSC1
InChIInChI=1S/C8H13F3N2OS/c1-13(6-2-3-15-4-6)7(14)12-5-8(9,10)11/h6H,2-5H2,1H3,(H,12,14)
InChIKeyJJCOPGOHOWKKMN-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.70
Rot. Bonds2

About 1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea

1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115766563) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115766563
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC Name1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C(=O)NCC(F)(F)F)C1CCSC1
InChIInChI=1S/C8H13F3N2OS/c1-13(6-2-3-15-4-6)7(14)12-5-8(9,10)11/h6H,2-5H2,1H3,(H,12,14)
InChIKeyJJCOPGOHOWKKMN-UHFFFAOYSA-N
XLogP1.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea (CID 115766563) is 1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea is CN(C(=O)NCC(F)(F)F)C1CCSC1.
What is the InChIKey of 1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is JJCOPGOHOWKKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c1-13(6-2-3-15-4-6)7(14)12-5-8(9,10)11/h6H,2-5H2,1H3,(H,12,14).
What are the key properties of 1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115766563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).