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

C8H13F3N2OS — CID 107295556

IUPAC1-(thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1CCSC1)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2OS/c9-8(10,11)5-13-7(14)12-3-6-1-2-15-4-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyDNFIDIQRTJLXHO-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.60
Rot. Bonds3

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

1-(thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 107295556) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-(thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID107295556
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC Name1-(thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1CCSC1)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2OS/c9-8(10,11)5-13-7(14)12-3-6-1-2-15-4-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyDNFIDIQRTJLXHO-UHFFFAOYSA-N
XLogP1.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-Dimethyl-1-[(thiolan-3-yl)methyl]urea
CID 107295546
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47165394
2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 71990547
1-(Thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 86817532
(2R)-2-ethyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 97582552
(2S)-2-ethyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 97582553
(2R)-2-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 97582554
(2S)-2-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 97582555
N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide
CID 99773476
1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 99788556
1-[[(2S)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 99788557
1-(Thiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 103710057

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (CID 107295556) is 1-(thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC1CCSC1)NCC(F)(F)F.
What is the InChIKey of 1-(thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DNFIDIQRTJLXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c9-8(10,11)5-13-7(14)12-3-6-1-2-15-4-6/h6H,1-5H2,(H2,12,13,14).
What are the key properties of 1-(thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
1-(thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 107295556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).