2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide

C12H13F2N3OS — CID 115508222

IUPAC2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)n1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C12H13F2N3OS/c1-6(11(18)16(2)3)17-9-5-7(13)4-8(14)10(9)15-12(17)19/h4-6H,1-3H3,(H,15,19)
InChIKeyBQPRIHASKSQYLQ-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.63
Rot. Bonds2

About 2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide

2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide (PubChem CID 115508222) has the molecular formula C12H13F2N3OS and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
PubChem CID115508222
Molecular FormulaC12H13F2N3OS
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)n1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C12H13F2N3OS/c1-6(11(18)16(2)3)17-9-5-7(13)4-8(14)10(9)15-12(17)19/h4-6H,1-3H3,(H,15,19)
InChIKeyBQPRIHASKSQYLQ-UHFFFAOYSA-N
XLogP2.63
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.63
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-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
CID 66076904
N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
CID 103112115
3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508256
2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide
CID 115509291
2-(5-bromo-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethyl-N-methylpropanamide
CID 103112126
5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 115508421
5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115508228
5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione
CID 115508416
methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 115508213
2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide
CID 79305253
2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-N,N-dimethylpropanamide
CID 79306682
N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
CID 103112150

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide?
The IUPAC name of 2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide (CID 115508222) is 2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide.
What is the SMILES notation for 2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide?
The canonical SMILES for 2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide is CC(C(=O)N(C)C)n1c(=S)[nH]c2c(F)cc(F)cc21.
What is the InChIKey of 2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide?
The InChIKey is BQPRIHASKSQYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3OS/c1-6(11(18)16(2)3)17-9-5-7(13)4-8(14)10(9)15-12(17)19/h4-6H,1-3H3,(H,15,19).
What are the key properties of 2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide?
2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide has a molecular weight of 285.32 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide is sourced from PubChem (CID 115508222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).