N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine

C11H19N3O2S — CID 66118716

IUPACN-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cncn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O2S/c1-3-13-11(10-6-12-8-14(10)2)9-4-5-17(15,16)7-9/h6,8-9,11,13H,3-5,7H2,1-2H3
InChIKeyGBKHIIZKRNEIJO-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.51
Rot. Bonds4

About N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine

N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine (PubChem CID 66118716) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine
PubChem CID66118716
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cncn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O2S/c1-3-13-11(10-6-12-8-14(10)2)9-4-5-17(15,16)7-9/h6,8-9,11,13H,3-5,7H2,1-2H3
InChIKeyGBKHIIZKRNEIJO-UHFFFAOYSA-N
XLogP0.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine (CID 66118716) is N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine is CCNC(c1cncn1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine?
The InChIKey is GBKHIIZKRNEIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-3-13-11(10-6-12-8-14(10)2)9-4-5-17(15,16)7-9/h6,8-9,11,13H,3-5,7H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine?
N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine has a molecular weight of 257.36 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 66118716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).