1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea

C14H24F3N3OS — CID 86817532

IUPAC1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(CC(F)(F)F)CC1)NCC1CCCS1
InChIInChI=1S/C14H24F3N3OS/c15-14(16,17)10-20-5-3-11(4-6-20)8-18-13(21)19-9-12-2-1-7-22-12/h11-12H,1-10H2,(H2,18,19,21)
InChIKeyQFMQTIXVJKZDKR-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.46
Rot. Bonds5

About 1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea

1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (PubChem CID 86817532) has the molecular formula C14H24F3N3OS and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
PubChem CID86817532
Molecular FormulaC14H24F3N3OS
Molecular Weight339.43 g/mol
Exact Mass339.16
IUPAC Name1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(CC(F)(F)F)CC1)NCC1CCCS1
InChIInChI=1S/C14H24F3N3OS/c15-14(16,17)10-20-5-3-11(4-6-20)8-18-13(21)19-9-12-2-1-7-22-12/h11-12H,1-10H2,(H2,18,19,21)
InChIKeyQFMQTIXVJKZDKR-UHFFFAOYSA-N
XLogP2.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)piperidine-1-carboxamide
CID 45800248
1-[(2-Methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 71920197
N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboxamide
CID 71978852
2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 71990547
3-methyl-N-(thiolan-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 84592173
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 94017305
(3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 94017306
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 94017307
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 94017308
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090578
1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090579
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090580

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (CID 86817532) is 1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is O=C(NCC1CCN(CC(F)(F)F)CC1)NCC1CCCS1.
What is the InChIKey of 1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The InChIKey is QFMQTIXVJKZDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3OS/c15-14(16,17)10-20-5-3-11(4-6-20)8-18-13(21)19-9-12-2-1-7-22-12/h11-12H,1-10H2,(H2,18,19,21).
What are the key properties of 1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea has a molecular weight of 339.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 86817532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).