2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide

C12H14BrN3OS — CID 106346262

IUPAC2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
SMILESCC(C)C(C(N)=O)n1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C12H14BrN3OS/c1-6(2)10(11(14)17)16-9-5-7(13)3-4-8(9)15-12(16)18/h3-6,10H,1-2H3,(H2,14,17)(H,15,18)
InChIKeyJVXKNHHEJAIGBO-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.14
Rot. Bonds3

About 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide

2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide (PubChem CID 106346262) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
PubChem CID106346262
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
SMILESCC(C)C(C(N)=O)n1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C12H14BrN3OS/c1-6(2)10(11(14)17)16-9-5-7(13)3-4-8(9)15-12(16)18/h3-6,10H,1-2H3,(H2,14,17)(H,15,18)
InChIKeyJVXKNHHEJAIGBO-UHFFFAOYSA-N
XLogP3.14
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.14
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-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide?
The IUPAC name of 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide (CID 106346262) is 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide.
What is the SMILES notation for 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide?
The canonical SMILES for 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide is CC(C)C(C(N)=O)n1c(=S)[nH]c2ccc(Br)cc21.
What is the InChIKey of 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide?
The InChIKey is JVXKNHHEJAIGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-6(2)10(11(14)17)16-9-5-7(13)3-4-8(9)15-12(16)18/h3-6,10H,1-2H3,(H2,14,17)(H,15,18).
What are the key properties of 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide?
2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide has a molecular weight of 328.24 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide is sourced from PubChem (CID 106346262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).