N-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine

C13H18F3N3O2S — CID 56787403

IUPACN-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine
SMILESO=S1(=O)CCC(N(Cc2nccn2CC(F)(F)F)C2CC2)C1
InChIInChI=1S/C13H18F3N3O2S/c14-13(15,16)9-18-5-4-17-12(18)7-19(10-1-2-10)11-3-6-22(20,21)8-11/h4-5,10-11H,1-3,6-9H2
InChIKeyFVBDTKDAMRXCGL-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.60
Rot. Bonds5

About N-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine

N-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine (PubChem CID 56787403) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is N-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine
PubChem CID56787403
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC NameN-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine
SMILESO=S1(=O)CCC(N(Cc2nccn2CC(F)(F)F)C2CC2)C1
InChIInChI=1S/C13H18F3N3O2S/c14-13(15,16)9-18-5-4-17-12(18)7-19(10-1-2-10)11-3-6-22(20,21)8-11/h4-5,10-11H,1-3,6-9H2
InChIKeyFVBDTKDAMRXCGL-UHFFFAOYSA-N
XLogP1.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine?
The IUPAC name of N-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine (CID 56787403) is N-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine.
What is the SMILES notation for N-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine?
The canonical SMILES for N-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine is O=S1(=O)CCC(N(Cc2nccn2CC(F)(F)F)C2CC2)C1.
What is the InChIKey of N-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine?
The InChIKey is FVBDTKDAMRXCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2S/c14-13(15,16)9-18-5-4-17-12(18)7-19(10-1-2-10)11-3-6-22(20,21)8-11/h4-5,10-11H,1-3,6-9H2.
What are the key properties of N-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine?
N-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine has a molecular weight of 337.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]thiolan-3-amine is sourced from PubChem (CID 56787403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).