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

C17H14BrN3O3S — CID 4582475

IUPAC(2-bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14BrN3O3S/c18-15-7-2-1-6-14(15)16(22)20-9-8-19-17(20)25-11-12-4-3-5-13(10-12)21(23)24/h1-7,10H,8-9,11H2
InChIKeyAKNQWGASCPBRKG-UHFFFAOYSA-N
MW420.29 g/mol
LogP4.10
Rot. Bonds4

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

(2-bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 4582475) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is (2-bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID4582475
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC Name(2-bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14BrN3O3S/c18-15-7-2-1-6-14(15)16(22)20-9-8-19-17(20)25-11-12-4-3-5-13(10-12)21(23)24/h1-7,10H,8-9,11H2
InChIKeyAKNQWGASCPBRKG-UHFFFAOYSA-N
XLogP4.10
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.10
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-[(4-Methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone
CID 4114328
(2-Bromophenyl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone
CID 2403072
(2-((4-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(p-tolyl)methanone
CID 4191733
(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-Bromophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine
CID 5121482
(2-((4-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(m-tolyl)methanone
CID 5175239
2-(4-Fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4568924
1-[2-[(3-Nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone
CID 4617962
(2-Benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone
CID 5010503
(2-Benzylimino-4,4-dimethyl-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone
CID 2671921

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 4582475) is (2-bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is O=C(c1ccccc1Br)N1CCN=C1SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2-bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is AKNQWGASCPBRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c18-15-7-2-1-6-14(15)16(22)20-9-8-19-17(20)25-11-12-4-3-5-13(10-12)21(23)24/h1-7,10H,8-9,11H2.
What are the key properties of (2-bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
(2-bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 420.29 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 4582475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).