5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one

C15H14FN3OS — CID 47001849

IUPAC5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(N)cc21
InChIInChI=1S/C15H14FN3OS/c1-18-12-7-11(17)14(8-13(12)19(2)15(18)20)21-10-5-3-9(16)4-6-10/h3-8H,17H2,1-2H3
InChIKeyQYISLLNDNSFIJW-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.75
Rot. Bonds2

About 5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one

5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one (PubChem CID 47001849) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one
PubChem CID47001849
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(N)cc21
InChIInChI=1S/C15H14FN3OS/c1-18-12-7-11(17)14(8-13(12)19(2)15(18)20)21-10-5-3-9(16)4-6-10/h3-8H,17H2,1-2H3
InChIKeyQYISLLNDNSFIJW-UHFFFAOYSA-N
XLogP2.75
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-(phenylsulfanyl)acetamide
CID 6461251
N-{1,3-Dimethyl-6-[(4-methylphenyl)sulfanyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}-4-fluorobenzene-1-sulfonamide
CID 50772644
3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-5-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-one
CID 21937704
5-fluoro-3-(4-methylsulfanylphenyl)-1H-benzimidazol-2-one
CID 23455871
N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 4665385
5-(4-Fluorophenyl)sulfanyl-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 45920472
5-(4-Fluorophenyl)sulfonyl-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 45920473
N-{6-[(4-Fluorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}thiophene-2-sulfonamide
CID 50772577
N-{6-[(4-Fluorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzenesulfonamide
CID 50772621
N-{1,3-Dimethyl-6-[(4-methylphenyl)sulfanyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}-3-fluorobenzene-1-sulfonamide
CID 50772700
2-Fluoro-N-{6-[(4-fluorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzene-1-sulfonamide
CID 50772750
N-{1,3-Dimethyl-6-[(4-methylphenyl)sulfanyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}-3-fluoro-4-methylbenzene-1-sulfonamide
CID 50772751

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one (CID 47001849) is 5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(N)cc21.
What is the InChIKey of 5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one?
The InChIKey is QYISLLNDNSFIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c1-18-12-7-11(17)14(8-13(12)19(2)15(18)20)21-10-5-3-9(16)4-6-10/h3-8H,17H2,1-2H3.
What are the key properties of 5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one?
5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one has a molecular weight of 303.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(4-fluorophenyl)sulfanyl-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 47001849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).