2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide

C12H13ClFN3OS — CID 66076904

IUPAC2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)n1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C12H13ClFN3OS/c1-6(11(18)16(2)3)17-10-5-8(14)7(13)4-9(10)15-12(17)19/h4-6H,1-3H3,(H,15,19)
InChIKeyJGJGXFXDTYXYSY-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.14
Rot. Bonds2

About 2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide

2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide (PubChem CID 66076904) has the molecular formula C12H13ClFN3OS and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
PubChem CID66076904
Molecular FormulaC12H13ClFN3OS
Molecular Weight301.77 g/mol
Exact Mass301.05
IUPAC Name2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)n1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C12H13ClFN3OS/c1-6(11(18)16(2)3)17-10-5-8(14)7(13)4-9(10)15-12(17)19/h4-6H,1-3H3,(H,15,19)
InChIKeyJGJGXFXDTYXYSY-UHFFFAOYSA-N
XLogP3.14
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.14
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

2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide
CID 103112126
2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
CID 115508222
N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
CID 103112115
2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylpropanamide
CID 66112385
6-chloro-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 79234313
6-chloro-5-fluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 66079213
2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-N,N-dimethylpropanamide
CID 79306682
6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 115407761
N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
CID 103112150
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 66079439
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 116737876

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide?
The IUPAC name of 2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide (CID 66076904) is 2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide.
What is the SMILES notation for 2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide?
The canonical SMILES for 2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide is CC(C(=O)N(C)C)n1c(=S)[nH]c2cc(Cl)c(F)cc21.
What is the InChIKey of 2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide?
The InChIKey is JGJGXFXDTYXYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3OS/c1-6(11(18)16(2)3)17-10-5-8(14)7(13)4-9(10)15-12(17)19/h4-6H,1-3H3,(H,15,19).
What are the key properties of 2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide?
2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide has a molecular weight of 301.77 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide is sourced from PubChem (CID 66076904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).