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

C6H8N2OS — CID 58958470

IUPAC1-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)ethanone
SMILESCC(=O)c1c[nH]c(=S)n1C
InChIInChI=1S/C6H8N2OS/c1-4(9)5-3-7-6(10)8(5)2/h3H,1-2H3,(H,7,10)
InChIKeyDLLBEKYQLGTMIN-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.29
Rot. Bonds1

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

1-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)ethanone (PubChem CID 58958470) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 1-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)ethanone
PubChem CID58958470
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name1-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)ethanone
SMILESCC(=O)c1c[nH]c(=S)n1C
InChIInChI=1S/C6H8N2OS/c1-4(9)5-3-7-6(10)8(5)2/h3H,1-2H3,(H,7,10)
InChIKeyDLLBEKYQLGTMIN-UHFFFAOYSA-N
XLogP1.29
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-1-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-1-one
CID 20461218
2,2-Dimethyl-1-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-1-one
CID 57953918
1-(2-Sulfanylidene-1,3-dihydroimidazol-4-yl)ethanone
CID 76839863
Propane;1-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethanone
CID 143328363
1-(2,3-Dihydro-5-methyl-2-thioxo-1H-imidazol-1-yl)-2-propanone
CID 46706048
6-amino-2-sulfanylidene-3,4-dihydro-1H-imidazo[4,5-b]pyridin-7-one
CID 100910819

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)ethanone?
The IUPAC name of 1-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)ethanone (CID 58958470) is 1-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)ethanone?
The canonical SMILES for 1-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)ethanone is CC(=O)c1c[nH]c(=S)n1C.
What is the InChIKey of 1-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)ethanone?
The InChIKey is DLLBEKYQLGTMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-4(9)5-3-7-6(10)8(5)2/h3H,1-2H3,(H,7,10).
What are the key properties of 1-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)ethanone?
1-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)ethanone has a molecular weight of 156.21 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-sulfanylidene-1H-imidazol-4-yl)ethanone is sourced from PubChem (CID 58958470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).