N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine

C13H23N3O2S — CID 131909781

IUPACN-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine
SMILESCCN(Cc1nc(C)c(C)n1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O2S/c1-5-16(12-6-7-19(17,18)9-12)8-13-14-10(2)11(3)15(13)4/h12H,5-9H2,1-4H3
InChIKeyQAXQFIAHSVGONL-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.05
Rot. Bonds4

About N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine

N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine (PubChem CID 131909781) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine
PubChem CID131909781
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine
SMILESCCN(Cc1nc(C)c(C)n1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O2S/c1-5-16(12-6-7-19(17,18)9-12)8-13-14-10(2)11(3)15(13)4/h12H,5-9H2,1-4H3
InChIKeyQAXQFIAHSVGONL-UHFFFAOYSA-N
XLogP1.05
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 91843217
N-ethyl-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 131929446
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110685697
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
(3S)-N-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 164634233
5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9243080
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050
1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 125169583
2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 82040848
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 134012566

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine?
The IUPAC name of N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine (CID 131909781) is N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine.
What is the SMILES notation for N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine?
The canonical SMILES for N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine is CCN(Cc1nc(C)c(C)n1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine?
The InChIKey is QAXQFIAHSVGONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-5-16(12-6-7-19(17,18)9-12)8-13-14-10(2)11(3)15(13)4/h12H,5-9H2,1-4H3.
What are the key properties of N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine?
N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine has a molecular weight of 285.41 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine is sourced from PubChem (CID 131909781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).