[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone

C18H16FN3O3S — CID 4199244

IUPAC[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCN=C2SCc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16FN3O3S/c1-12-5-6-14(10-16(12)22(24)25)17(23)21-8-7-20-18(21)26-11-13-3-2-4-15(19)9-13/h2-6,9-10H,7-8,11H2,1H3
InChIKeyDSEIVJRITRGVCD-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.79
Rot. Bonds4

About [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone

[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 4199244) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID4199244
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCN=C2SCc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16FN3O3S/c1-12-5-6-14(10-16(12)22(24)25)17(23)21-8-7-20-18(21)26-11-13-3-2-4-15(19)9-13/h2-6,9-10H,7-8,11H2,1H3
InChIKeyDSEIVJRITRGVCD-UHFFFAOYSA-N
XLogP3.79
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluorophenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079539
(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4122046
(4-fluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4319518
(4-methyl-3-nitrophenyl)-(2-naphthalen-1-yl-4,5-dihydroimidazol-1-yl)methanone
CID 3294087
[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3-fluorophenyl)methanone
CID 5236621
2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4568924
(2-ethoxyphenyl)-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4114598
(3,4-diethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4061669
(2-methylphenyl)-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4997936
1-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-(4-phenylphenyl)ethanone
CID 4095625
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590041
(2-benzyl-4,5-dihydroimidazol-1-yl)-(4-chloro-3-nitrophenyl)methanone
CID 3423787

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone (CID 4199244) is [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)N2CCN=C2SCc2cccc(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is DSEIVJRITRGVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-12-5-6-14(10-16(12)22(24)25)17(23)21-8-7-20-18(21)26-11-13-3-2-4-15(19)9-13/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone?
[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 373.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 4199244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).