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

C14H17BrFN3OS — CID 116737876

IUPAC2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C14H17BrFN3OS/c1-7(2)6-17-13(20)8(3)19-12-4-9(15)10(16)5-11(12)18-14(19)21/h4-5,7-8H,6H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyLSFMNKLWWBNZAK-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.93
Rot. Bonds4

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

2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide (PubChem CID 116737876) has the molecular formula C14H17BrFN3OS and a molecular weight of 374.28 g/mol. Its IUPAC name is 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
PubChem CID116737876
Molecular FormulaC14H17BrFN3OS
Molecular Weight374.28 g/mol
Exact Mass373.03
IUPAC Name2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C14H17BrFN3OS/c1-7(2)6-17-13(20)8(3)19-12-4-9(15)10(16)5-11(12)18-14(19)21/h4-5,7-8H,6H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyLSFMNKLWWBNZAK-UHFFFAOYSA-N
XLogP3.93
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.93
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-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 116737877
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)acetamide
CID 116737868
2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide
CID 103112126
2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 104714639
5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737904
2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide
CID 61480130
6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 66088015
2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 61480287
2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 61480288
5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737587
6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66088418
5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737714

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide (CID 116737876) is 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide is CC(C)CNC(=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-methylpropyl)propanamide?
The InChIKey is LSFMNKLWWBNZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3OS/c1-7(2)6-17-13(20)8(3)19-12-4-9(15)10(16)5-11(12)18-14(19)21/h4-5,7-8H,6H2,1-3H3,(H,17,20)(H,18,21).
What are the key properties of 2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide?
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide has a molecular weight of 374.28 g/mol, XLogP of 3.93, 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)propanamide is sourced from PubChem (CID 116737876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).