1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one

C7H10N2OS — CID 46706048

IUPAC1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one
SMILESCC(=O)Cn1c(C)c[nH]c1=S
InChIInChI=1S/C7H10N2OS/c1-5-3-8-7(11)9(5)4-6(2)10/h3H,4H2,1-2H3,(H,8,11)
InChIKeyTXSVYZNYIRNPBO-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.44
Rot. Bonds2

About 1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one

1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one (PubChem CID 46706048) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one
PubChem CID46706048
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one
SMILESCC(=O)Cn1c(C)c[nH]c1=S
InChIInChI=1S/C7H10N2OS/c1-5-3-8-7(11)9(5)4-6(2)10/h3H,4H2,1-2H3,(H,8,11)
InChIKeyTXSVYZNYIRNPBO-UHFFFAOYSA-N
XLogP1.44
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one?
The IUPAC name of 1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one (CID 46706048) is 1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one?
The canonical SMILES for 1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one is CC(=O)Cn1c(C)c[nH]c1=S.
What is the InChIKey of 1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one?
The InChIKey is TXSVYZNYIRNPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-5-3-8-7(11)9(5)4-6(2)10/h3H,4H2,1-2H3,(H,8,11).
What are the key properties of 1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one?
1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one has a molecular weight of 170.24 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propan-2-one is sourced from PubChem (CID 46706048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).