3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide

C8H13N3OS — CID 106346215

IUPAC3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide
SMILESCC(C)C(C(N)=O)n1cc[nH]c1=S
InChIInChI=1S/C8H13N3OS/c1-5(2)6(7(9)12)11-4-3-10-8(11)13/h3-6H,1-2H3,(H2,9,12)(H,10,13)
InChIKeyIBBSNZQXZDVWMK-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.23
Rot. Bonds3

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

3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide (PubChem CID 106346215) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide.

Molecular Properties

Compound Name3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide
PubChem CID106346215
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide
SMILESCC(C)C(C(N)=O)n1cc[nH]c1=S
InChIInChI=1S/C8H13N3OS/c1-5(2)6(7(9)12)11-4-3-10-8(11)13/h3-6H,1-2H3,(H2,9,12)(H,10,13)
InChIKeyIBBSNZQXZDVWMK-UHFFFAOYSA-N
XLogP1.23
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.23
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 3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide?
The IUPAC name of 3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide (CID 106346215) is 3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide.
What is the SMILES notation for 3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide?
The canonical SMILES for 3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide is CC(C)C(C(N)=O)n1cc[nH]c1=S.
What is the InChIKey of 3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide?
The InChIKey is IBBSNZQXZDVWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-5(2)6(7(9)12)11-4-3-10-8(11)13/h3-6H,1-2H3,(H2,9,12)(H,10,13).
What are the key properties of 3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide?
3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide has a molecular weight of 199.28 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide is sourced from PubChem (CID 106346215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).