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

C13H16FN3OS — CID 103112115

IUPACN-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)n1c(=S)[nH]c2ccc(F)cc21
InChIInChI=1S/C13H16FN3OS/c1-4-16(3)12(18)8(2)17-11-7-9(14)5-6-10(11)15-13(17)19/h5-8H,4H2,1-3H3,(H,15,19)
InChIKeyVIJBQZQHLSHMGN-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.88
Rot. Bonds3

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

N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide (PubChem CID 103112115) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
PubChem CID103112115
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC NameN-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)n1c(=S)[nH]c2ccc(F)cc21
InChIInChI=1S/C13H16FN3OS/c1-4-16(3)12(18)8(2)17-11-7-9(14)5-6-10(11)15-13(17)19/h5-8H,4H2,1-3H3,(H,15,19)
InChIKeyVIJBQZQHLSHMGN-UHFFFAOYSA-N
XLogP2.88
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.88
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
N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
CID 103112150
3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione
CID 62376487
2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 61480287
2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
CID 115508222
2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide
CID 103112330
2-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
CID 66076904
5-fluoro-3-(1-pyrazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 62376659
ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 65347476
N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 103112098
3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 63545641
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 N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide?
The IUPAC name of N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide (CID 103112115) is N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide?
The canonical SMILES for N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide is CCN(C)C(=O)C(C)n1c(=S)[nH]c2ccc(F)cc21.
What is the InChIKey of N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide?
The InChIKey is VIJBQZQHLSHMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-4-16(3)12(18)8(2)17-11-7-9(14)5-6-10(11)15-13(17)19/h5-8H,4H2,1-3H3,(H,15,19).
What are the key properties of N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide?
N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide has a molecular weight of 281.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide is sourced from PubChem (CID 103112115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).