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

C9H15N3O2S — CID 66145720

IUPAC2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C9H15N3O2S/c1-6(8(14)11(2)3)12-7(5-13)4-10-9(12)15/h4,6,13H,5H2,1-3H3,(H,10,15)
InChIKeyKHSBAWXPRAWKFO-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.69
Rot. Bonds3

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

2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N,N-dimethylpropanamide (PubChem CID 66145720) 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,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N,N-dimethylpropanamide
PubChem CID66145720
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C9H15N3O2S/c1-6(8(14)11(2)3)12-7(5-13)4-10-9(12)15/h4,6,13H,5H2,1-3H3,(H,10,15)
InChIKeyKHSBAWXPRAWKFO-UHFFFAOYSA-N
XLogP0.69
TPSA61.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
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,N-dimethylpropanamide?
The IUPAC name of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N,N-dimethylpropanamide (CID 66145720) is 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N,N-dimethylpropanamide is CC(C(=O)N(C)C)n1c(CO)c[nH]c1=S.
What is the InChIKey of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N,N-dimethylpropanamide?
The InChIKey is KHSBAWXPRAWKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6(8(14)11(2)3)12-7(5-13)4-10-9(12)15/h4,6,13H,5H2,1-3H3,(H,10,15).
What are the key properties of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N,N-dimethylpropanamide?
2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N,N-dimethylpropanamide has a molecular weight of 229.30 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 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,N-dimethylpropanamide is sourced from PubChem (CID 66145720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).