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

C8H14F2N2OS — CID 126789206

IUPAC1-(2,2-difluoroethyl)-1-methyl-3-(thiolan-3-yl)urea
SMILESCN(CC(F)F)C(=O)NC1CCSC1
InChIInChI=1S/C8H14F2N2OS/c1-12(4-7(9)10)8(13)11-6-2-3-14-5-6/h6-7H,2-5H2,1H3,(H,11,13)
InChIKeyZONROGYFSNOYQH-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.40
Rot. Bonds3

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

1-(2,2-difluoroethyl)-1-methyl-3-(thiolan-3-yl)urea (PubChem CID 126789206) has the molecular formula C8H14F2N2OS and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-1-methyl-3-(thiolan-3-yl)urea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-1-methyl-3-(thiolan-3-yl)urea
PubChem CID126789206
Molecular FormulaC8H14F2N2OS
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Name1-(2,2-difluoroethyl)-1-methyl-3-(thiolan-3-yl)urea
SMILESCN(CC(F)F)C(=O)NC1CCSC1
InChIInChI=1S/C8H14F2N2OS/c1-12(4-7(9)10)8(13)11-6-2-3-14-5-6/h6-7H,2-5H2,1H3,(H,11,13)
InChIKeyZONROGYFSNOYQH-UHFFFAOYSA-N
XLogP1.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide
CID 91652528
N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide
CID 99773476
(5R)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide
CID 99832658
(5S)-5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide
CID 99832659
1-(Thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 103710057
1-(3-Methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea
CID 103710059
1-(2-Methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea
CID 103710060
1-(2-Ethylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea
CID 103729064
1-(Thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 107295556
1-(3-Ethylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea
CID 113245449
1-(1,1-Dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 115583930
1-(Thian-4-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115600270

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-1-methyl-3-(thiolan-3-yl)urea?
The IUPAC name of 1-(2,2-difluoroethyl)-1-methyl-3-(thiolan-3-yl)urea (CID 126789206) is 1-(2,2-difluoroethyl)-1-methyl-3-(thiolan-3-yl)urea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-1-methyl-3-(thiolan-3-yl)urea?
The canonical SMILES for 1-(2,2-difluoroethyl)-1-methyl-3-(thiolan-3-yl)urea is CN(CC(F)F)C(=O)NC1CCSC1.
What is the InChIKey of 1-(2,2-difluoroethyl)-1-methyl-3-(thiolan-3-yl)urea?
The InChIKey is ZONROGYFSNOYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2OS/c1-12(4-7(9)10)8(13)11-6-2-3-14-5-6/h6-7H,2-5H2,1H3,(H,11,13).
What are the key properties of 1-(2,2-difluoroethyl)-1-methyl-3-(thiolan-3-yl)urea?
1-(2,2-difluoroethyl)-1-methyl-3-(thiolan-3-yl)urea has a molecular weight of 224.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-1-methyl-3-(thiolan-3-yl)urea is sourced from PubChem (CID 126789206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).