2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide

C9H15N3O2S — CID 66147809

IUPAC2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(CO)c[nH]c1=S
InChIInChI=1S/C9H15N3O2S/c1-2-3-10-8(14)5-12-7(6-13)4-11-9(12)15/h4,13H,2-3,5-6H2,1H3,(H,10,14)(H,11,15)
InChIKeyTVBNVAXWUPDDDP-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.56
Rot. Bonds5

About 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide

2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide (PubChem CID 66147809) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide
PubChem CID66147809
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(CO)c[nH]c1=S
InChIInChI=1S/C9H15N3O2S/c1-2-3-10-8(14)5-12-7(6-13)4-11-9(12)15/h4,13H,2-3,5-6H2,1H3,(H,10,14)(H,11,15)
InChIKeyTVBNVAXWUPDDDP-UHFFFAOYSA-N
XLogP0.56
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide?
The IUPAC name of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide (CID 66147809) is 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide is CCCNC(=O)Cn1c(CO)c[nH]c1=S.
What is the InChIKey of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide?
The InChIKey is TVBNVAXWUPDDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-2-3-10-8(14)5-12-7(6-13)4-11-9(12)15/h4,13H,2-3,5-6H2,1H3,(H,10,14)(H,11,15).
What are the key properties of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide?
2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide has a molecular weight of 229.30 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-propylacetamide is sourced from PubChem (CID 66147809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).