2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide

C13H15BrFN3OS — CID 103112126

IUPAC2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)n1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C13H15BrFN3OS/c1-4-17(3)12(19)7(2)18-11-6-9(15)8(14)5-10(11)16-13(18)20/h5-7H,4H2,1-3H3,(H,16,20)
InChIKeyBTHUHXQIDWHGAP-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.64
Rot. Bonds3

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

2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide (PubChem CID 103112126) has the molecular formula C13H15BrFN3OS and a molecular weight of 360.25 g/mol. Its IUPAC name is 2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide
PubChem CID103112126
Molecular FormulaC13H15BrFN3OS
Molecular Weight360.25 g/mol
Exact Mass359.01
IUPAC Name2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)n1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C13H15BrFN3OS/c1-4-17(3)12(19)7(2)18-11-6-9(15)8(14)5-10(11)16-13(18)20/h5-7H,4H2,1-3H3,(H,16,20)
InChIKeyBTHUHXQIDWHGAP-UHFFFAOYSA-N
XLogP3.64
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
CID 103112115
N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
CID 103112150
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 116737876
2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
CID 66076904
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 116737877
6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 66088015
6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66088418
6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088990
6-bromo-5-fluoro-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione
CID 66086483
5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737904
6-bromo-3-(1-cyclohexylpropyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088025
6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088590

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide?
The IUPAC name of 2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide (CID 103112126) is 2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide.
What is the SMILES notation for 2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide?
The canonical SMILES for 2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide is CCN(C)C(=O)C(C)n1c(=S)[nH]c2cc(Br)c(F)cc21.
What is the InChIKey of 2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide?
The InChIKey is BTHUHXQIDWHGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3OS/c1-4-17(3)12(19)7(2)18-11-6-9(15)8(14)5-10(11)16-13(18)20/h5-7H,4H2,1-3H3,(H,16,20).
What are the key properties of 2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide?
2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide has a molecular weight of 360.25 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 103112126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).