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

C7H11F3N2OS — CID 103710057

IUPAC1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCSC1
InChIInChI=1S/C7H11F3N2OS/c8-7(9,10)4-11-6(13)12-5-1-2-14-3-5/h5H,1-4H2,(H2,11,12,13)
InChIKeyAHFFNEXMOPODLD-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.35
Rot. Bonds2

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

1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103710057) has the molecular formula C7H11F3N2OS and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID103710057
Molecular FormulaC7H11F3N2OS
Molecular Weight228.24 g/mol
Exact Mass228.05
IUPAC Name1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCSC1
InChIInChI=1S/C7H11F3N2OS/c8-7(9,10)4-11-6(13)12-5-1-2-14-3-5/h5H,1-4H2,(H2,11,12,13)
InChIKeyAHFFNEXMOPODLD-UHFFFAOYSA-N
XLogP1.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Ureido-tetrahydrothiophene
CID 90722739
1-(1,1-Dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 47134211
1-(Thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 107295556
1-(1,1-Dioxothiolan-3-yl)-3-(trifluoromethyl)urea
CID 108865977
1-(Thian-4-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115600270
1-(3-Methylsulfanylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 115640149
1-(1-Methylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115640201
1-(4-Methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115640221
1-(1-Ethylsulfanylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115662995
1-(4-Ethylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115663001
1-(Thian-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115675040
1-(Thiolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115690755

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea (CID 103710057) is 1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)NC1CCSC1.
What is the InChIKey of 1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is AHFFNEXMOPODLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2OS/c8-7(9,10)4-11-6(13)12-5-1-2-14-3-5/h5H,1-4H2,(H2,11,12,13).
What are the key properties of 1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 228.24 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103710057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).