2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide

C6H9N3OS — CID 81335479

IUPAC2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide
SMILESCc1cn(CC(N)=O)c(=S)[nH]1
InChIInChI=1S/C6H9N3OS/c1-4-2-9(3-5(7)10)6(11)8-4/h2H,3H2,1H3,(H2,7,10)(H,8,11)
InChIKeyBJYAWVSJUUUSFX-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.34
Rot. Bonds2

About 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide

2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide (PubChem CID 81335479) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide
PubChem CID81335479
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide
SMILESCc1cn(CC(N)=O)c(=S)[nH]1
InChIInChI=1S/C6H9N3OS/c1-4-2-9(3-5(7)10)6(11)8-4/h2H,3H2,1H3,(H2,7,10)(H,8,11)
InChIKeyBJYAWVSJUUUSFX-UHFFFAOYSA-N
XLogP0.34
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.34
H-Bond Donors ≤ 52
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 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide?
The IUPAC name of 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide (CID 81335479) is 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide.
What is the SMILES notation for 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide?
The canonical SMILES for 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide is Cc1cn(CC(N)=O)c(=S)[nH]1.
What is the InChIKey of 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide?
The InChIKey is BJYAWVSJUUUSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-4-2-9(3-5(7)10)6(11)8-4/h2H,3H2,1H3,(H2,7,10)(H,8,11).
What are the key properties of 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide?
2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide has a molecular weight of 171.22 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide is sourced from PubChem (CID 81335479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).