N-(1-methylimidazol-4-yl)ethanethioamide

C6H9N3S — CID 54355906

IUPACN-(1-methylimidazol-4-yl)ethanethioamide
SMILESCC(=S)Nc1cn(C)cn1
InChIInChI=1S/C6H9N3S/c1-5(10)8-6-3-9(2)4-7-6/h3-4H,1-2H3,(H,8,10)
InChIKeyUJBSWIJFYIZMKW-UHFFFAOYSA-N
MW155.23 g/mol
LogP1.18
Rot. Bonds1

About N-(1-methylimidazol-4-yl)ethanethioamide

N-(1-methylimidazol-4-yl)ethanethioamide (PubChem CID 54355906) has the molecular formula C6H9N3S and a molecular weight of 155.23 g/mol. Its IUPAC name is N-(1-methylimidazol-4-yl)ethanethioamide.

Molecular Properties

Compound NameN-(1-methylimidazol-4-yl)ethanethioamide
PubChem CID54355906
Molecular FormulaC6H9N3S
Molecular Weight155.23 g/mol
Exact Mass155.05
IUPAC NameN-(1-methylimidazol-4-yl)ethanethioamide
SMILESCC(=S)Nc1cn(C)cn1
InChIInChI=1S/C6H9N3S/c1-5(10)8-6-3-9(2)4-7-6/h3-4H,1-2H3,(H,8,10)
InChIKeyUJBSWIJFYIZMKW-UHFFFAOYSA-N
XLogP1.18
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(1-methylimidazol-4-yl)ethanethioamide?
The IUPAC name of N-(1-methylimidazol-4-yl)ethanethioamide (CID 54355906) is N-(1-methylimidazol-4-yl)ethanethioamide.
What is the SMILES notation for N-(1-methylimidazol-4-yl)ethanethioamide?
The canonical SMILES for N-(1-methylimidazol-4-yl)ethanethioamide is CC(=S)Nc1cn(C)cn1.
What is the InChIKey of N-(1-methylimidazol-4-yl)ethanethioamide?
The InChIKey is UJBSWIJFYIZMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S/c1-5(10)8-6-3-9(2)4-7-6/h3-4H,1-2H3,(H,8,10).
What are the key properties of N-(1-methylimidazol-4-yl)ethanethioamide?
N-(1-methylimidazol-4-yl)ethanethioamide has a molecular weight of 155.23 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylimidazol-4-yl)ethanethioamide is sourced from PubChem (CID 54355906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).