2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide

C13H15BrFN3OS — CID 116737868

IUPAC2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)Cn1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C13H15BrFN3OS/c1-7(2)5-16-12(19)6-18-11-3-8(14)9(15)4-10(11)17-13(18)20/h3-4,7H,5-6H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyBVIWPTZZNMCRQY-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.37
Rot. Bonds4

About 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide

2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide (PubChem CID 116737868) has the molecular formula C13H15BrFN3OS and a molecular weight of 360.25 g/mol. Its IUPAC name is 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide
PubChem CID116737868
Molecular FormulaC13H15BrFN3OS
Molecular Weight360.25 g/mol
Exact Mass359.01
IUPAC Name2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)Cn1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C13H15BrFN3OS/c1-7(2)5-16-12(19)6-18-11-3-8(14)9(15)4-10(11)17-13(18)20/h3-4,7H,5-6H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyBVIWPTZZNMCRQY-UHFFFAOYSA-N
XLogP3.37
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.37
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-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide (CID 116737868) is 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)Cn1c(=S)[nH]c2cc(F)c(Br)cc21.
What is the InChIKey of 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide?
The InChIKey is BVIWPTZZNMCRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3OS/c1-7(2)5-16-12(19)6-18-11-3-8(14)9(15)4-10(11)17-13(18)20/h3-4,7H,5-6H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide?
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide has a molecular weight of 360.25 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 116737868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).