2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide

C13H15BrFN3O2S — CID 116737877

IUPAC2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C13H15BrFN3O2S/c1-7(12(19)16-3-4-20-2)18-11-5-8(14)9(15)6-10(11)17-13(18)21/h5-7H,3-4H2,1-2H3,(H,16,19)(H,17,21)
InChIKeyLJTTZODUGOWMQU-UHFFFAOYSA-N
MW376.25 g/mol
LogP2.92
Rot. Bonds5

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

2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide (PubChem CID 116737877) has the molecular formula C13H15BrFN3O2S and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
PubChem CID116737877
Molecular FormulaC13H15BrFN3O2S
Molecular Weight376.25 g/mol
Exact Mass375.01
IUPAC Name2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C13H15BrFN3O2S/c1-7(12(19)16-3-4-20-2)18-11-5-8(14)9(15)6-10(11)17-13(18)21/h5-7H,3-4H2,1-2H3,(H,16,19)(H,17,21)
InChIKeyLJTTZODUGOWMQU-UHFFFAOYSA-N
XLogP2.92
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 116737876
2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 61480288
2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide
CID 61480130
2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 104836644
2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 61480287
6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione
CID 66086483
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide
CID 116737868
5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737587
6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 66088015
6-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395
6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66088418
5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 116737698

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide (CID 116737877) is 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)n1c(=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-methoxyethyl)propanamide?
The InChIKey is LJTTZODUGOWMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O2S/c1-7(12(19)16-3-4-20-2)18-11-5-8(14)9(15)6-10(11)17-13(18)21/h5-7H,3-4H2,1-2H3,(H,16,19)(H,17,21).
What are the key properties of 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide?
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide has a molecular weight of 376.25 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-methoxyethyl)propanamide is sourced from PubChem (CID 116737877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).