1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea

C12H19F3N2O3S — CID 164639808

IUPAC1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea
SMILESO=C(NC[C@H]1CCCCS1(=O)=O)NC1CC(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)8-5-9(6-8)17-11(18)16-7-10-3-1-2-4-21(10,19)20/h8-10H,1-7H2,(H2,16,17,18)/t8?,9?,10-/m1/s1
InChIKeyLOAWAKDNNMZBQJ-UDNWOFFPSA-N
MW328.36 g/mol
LogP1.59
Rot. Bonds3

About 1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea

1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea (PubChem CID 164639808) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea.

Molecular Properties

Compound Name1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea
PubChem CID164639808
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC Name1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea
SMILESO=C(NC[C@H]1CCCCS1(=O)=O)NC1CC(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)8-5-9(6-8)17-11(18)16-7-10-3-1-2-4-21(10,19)20/h8-10H,1-7H2,(H2,16,17,18)/t8?,9?,10-/m1/s1
InChIKeyLOAWAKDNNMZBQJ-UDNWOFFPSA-N
XLogP1.59
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.59
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-[(1,1-Dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea
CID 71967472
(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-(1,1-Dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 113236754
1-(1,1-Dioxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea
CID 113250670
1-[(1,1-Dioxothian-3-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]urea
CID 128386660
1-(3,3-Difluorocyclohexyl)-3-[(1,1-dioxothian-3-yl)methyl]urea
CID 128407034
1-[(1,1-Dioxothian-2-yl)methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea
CID 128408938
1-(4,4-Difluorocyclohexyl)-3-[(1,1-dioxothian-3-yl)methyl]-1-methylurea
CID 128416015

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea?
The IUPAC name of 1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea (CID 164639808) is 1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea.
What is the SMILES notation for 1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea?
The canonical SMILES for 1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea is O=C(NC[C@H]1CCCCS1(=O)=O)NC1CC(C(F)(F)F)C1.
What is the InChIKey of 1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea?
The InChIKey is LOAWAKDNNMZBQJ-UDNWOFFPSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c13-12(14,15)8-5-9(6-8)17-11(18)16-7-10-3-1-2-4-21(10,19)20/h8-10H,1-7H2,(H2,16,17,18)/t8?,9?,10-/m1/s1.
What are the key properties of 1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea?
1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea has a molecular weight of 328.36 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea is sourced from PubChem (CID 164639808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).