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

C12H15N3OS — CID 106346248

IUPAC3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide
SMILESCC(C)C(C(N)=O)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C12H15N3OS/c1-7(2)10(11(13)16)15-9-6-4-3-5-8(9)14-12(15)17/h3-7,10H,1-2H3,(H2,13,16)(H,14,17)
InChIKeyPSMSSERQMKNXIE-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.38
Rot. Bonds3

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

3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide (PubChem CID 106346248) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide.

Molecular Properties

Compound Name3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide
PubChem CID106346248
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide
SMILESCC(C)C(C(N)=O)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C12H15N3OS/c1-7(2)10(11(13)16)15-9-6-4-3-5-8(9)14-12(15)17/h3-7,10H,1-2H3,(H2,13,16)(H,14,17)
InChIKeyPSMSSERQMKNXIE-UHFFFAOYSA-N
XLogP2.38
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
CID 106346262
methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 61499556
2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
CID 106346246
1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 106345749
2-(benzotriazol-1-yl)-3-methylbutanamide
CID 46840686
(2-sulfanylidene-3H-benzimidazol-1-yl)urea
CID 123996940
zinc 3-methyl-1H-benzimidazole-2-thione
CID 18320450
3-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)butanamide
CID 106347262
3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 114286375
N-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 3005403
3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione
CID 58836286
3-methyl-2-(2-sulfanylidene-1H-imidazol-3-yl)butanamide
CID 106346215

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide?
The IUPAC name of 3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide (CID 106346248) is 3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide.
What is the SMILES notation for 3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide?
The canonical SMILES for 3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide is CC(C)C(C(N)=O)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide?
The InChIKey is PSMSSERQMKNXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-7(2)10(11(13)16)15-9-6-4-3-5-8(9)14-12(15)17/h3-7,10H,1-2H3,(H2,13,16)(H,14,17).
What are the key properties of 3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide?
3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide has a molecular weight of 249.34 g/mol, XLogP of 2.38, 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-3H-benzimidazol-1-yl)butanamide is sourced from PubChem (CID 106346248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).