N,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide

C13H19N3O2S — CID 7115559

IUPACN,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide
SMILESC#CCn1c(CO)cnc1SCC(=O)N(CC)CC
InChIInChI=1S/C13H19N3O2S/c1-4-7-16-11(9-17)8-14-13(16)19-10-12(18)15(5-2)6-3/h1,8,17H,5-7,9-10H2,2-3H3
InChIKeyBWJPSXFQRKOLPY-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.97
Rot. Bonds7

About N,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide

N,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide (PubChem CID 7115559) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide
PubChem CID7115559
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide
SMILESC#CCn1c(CO)cnc1SCC(=O)N(CC)CC
InChIInChI=1S/C13H19N3O2S/c1-4-7-16-11(9-17)8-14-13(16)19-10-12(18)15(5-2)6-3/h1,8,17H,5-7,9-10H2,2-3H3
InChIKeyBWJPSXFQRKOLPY-UHFFFAOYSA-N
XLogP0.97
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide (CID 7115559) is N,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide is C#CCn1c(CO)cnc1SCC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide?
The InChIKey is BWJPSXFQRKOLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-7-16-11(9-17)8-14-13(16)19-10-12(18)15(5-2)6-3/h1,8,17H,5-7,9-10H2,2-3H3.
What are the key properties of N,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide?
N,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide has a molecular weight of 281.38 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 7115559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).