1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone

C18H17N3O3S — CID 3248024

IUPAC1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O3S/c22-17(12-14-4-2-1-3-5-14)20-11-10-19-18(20)25-13-15-6-8-16(9-7-15)21(23)24/h1-9H,10-13H2
InChIKeyRVYLQKCNHZSOLU-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.27
Rot. Bonds5

About 1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone

1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone (PubChem CID 3248024) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone
PubChem CID3248024
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O3S/c22-17(12-14-4-2-1-3-5-14)20-11-10-19-18(20)25-13-15-6-8-16(9-7-15)21(23)24/h1-9H,10-13H2
InChIKeyRVYLQKCNHZSOLU-UHFFFAOYSA-N
XLogP3.27
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.27
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

(3,4-Dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4093413
[2-[(4-Methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone
CID 4114328
4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide
CID 1205484
(2-((4-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(p-tolyl)methanone
CID 4191733
cyclopentyl(2-((3-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 4389945
naphthalen-1-yl(2-((4-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 4446740
(2-((4-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(o-tolyl)methanone
CID 4606081
Cyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4644483
(3,5-Dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4687699
(2-((4-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(m-tolyl)methanone
CID 5175239
N-[(S)-1-(2,5-Dihydro-pyrrol-1-ylmethyl)-3-methylsulfanyl-propyl]-N-methyl-2-(4-nitro-phenyl)-acetamide
CID 44313435
(5Z)-3-(2-methylpropyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 70688719

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone (CID 3248024) is 1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone?
The InChIKey is RVYLQKCNHZSOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-17(12-14-4-2-1-3-5-14)20-11-10-19-18(20)25-13-15-6-8-16(9-7-15)21(23)24/h1-9H,10-13H2.
What are the key properties of 1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone?
1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone has a molecular weight of 355.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 3248024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).