3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide

C14H18FN3O2S — CID 106276676

IUPAC3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)Cn1c(=S)[nH]c2cc(F)c(OC)cc21
InChIInChI=1S/C14H18FN3O2S/c1-14(2,12(19)16-3)7-18-10-6-11(20-4)8(15)5-9(10)17-13(18)21/h5-6H,7H2,1-4H3,(H,16,19)(H,17,21)
InChIKeyHRXNJQKWCLZOQP-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.62
Rot. Bonds4

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

3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide (PubChem CID 106276676) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
PubChem CID106276676
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)Cn1c(=S)[nH]c2cc(F)c(OC)cc21
InChIInChI=1S/C14H18FN3O2S/c1-14(2,12(19)16-3)7-18-10-6-11(20-4)8(15)5-9(10)17-13(18)21/h5-6H,7H2,1-4H3,(H,16,19)(H,17,21)
InChIKeyHRXNJQKWCLZOQP-UHFFFAOYSA-N
XLogP2.62
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520845
6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione
CID 63598397
3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599267
6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione
CID 63598040
3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599270
6-fluoro-5-methoxy-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831218
6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80585808
6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 106019631
3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63597685
6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 63599798
6-fluoro-5-methoxy-3-(2-pyridin-2-ylethyl)-1H-benzimidazole-2-thione
CID 63597511
3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63683556

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide?
The IUPAC name of 3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide (CID 106276676) is 3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)Cn1c(=S)[nH]c2cc(F)c(OC)cc21.
What is the InChIKey of 3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide?
The InChIKey is HRXNJQKWCLZOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-14(2,12(19)16-3)7-18-10-6-11(20-4)8(15)5-9(10)17-13(18)21/h5-6H,7H2,1-4H3,(H,16,19)(H,17,21).
What are the key properties of 3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide?
3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide has a molecular weight of 311.38 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide is sourced from PubChem (CID 106276676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).