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

C19H19N3O3S — CID 4093413

IUPAC(3,4-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C19H19N3O3S/c1-13-3-6-16(11-14(13)2)18(23)21-10-9-20-19(21)26-12-15-4-7-17(8-5-15)22(24)25/h3-8,11H,9-10,12H2,1-2H3
InChIKeyHAZPEPYZFHDEGZ-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.96
Rot. Bonds4

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

(3,4-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 4093413) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID4093413
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(3,4-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C19H19N3O3S/c1-13-3-6-16(11-14(13)2)18(23)21-10-9-20-19(21)26-12-15-4-7-17(8-5-15)22(24)25/h3-8,11H,9-10,12H2,1-2H3
InChIKeyHAZPEPYZFHDEGZ-UHFFFAOYSA-N
XLogP3.96
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 4093413) is (3,4-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is Cc1ccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is HAZPEPYZFHDEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-13-3-6-16(11-14(13)2)18(23)21-10-9-20-19(21)26-12-15-4-7-17(8-5-15)22(24)25/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
(3,4-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 369.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 4093413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).