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

C19H19N3O3S — CID 4687699

IUPAC(3,5-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H19N3O3S/c1-13-9-14(2)11-16(10-13)18(23)21-8-7-20-19(21)26-12-15-3-5-17(6-4-15)22(24)25/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyMTRFDQZGELTDKK-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.96
Rot. Bonds4

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

(3,5-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 4687699) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID4687699
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(3,5-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H19N3O3S/c1-13-9-14(2)11-16(10-13)18(23)21-8-7-20-19(21)26-12-15-3-5-17(6-4-15)22(24)25/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyMTRFDQZGELTDKK-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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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
3-methyl-2-[(3-nitrobenzyl)sulfanyl]quinazolin-4(3H)-one
CID 2172317
3-(3-Hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2575446
1-[2-[(4-Nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone
CID 3248024
[2-(4-Methylphenyl)-1,3-thiazolidin-3-yl](4-nitrophenyl)methanone
CID 3355389
N-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide
CID 3533739
(2-((4-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(p-tolyl)methanone
CID 4191733
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

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of (3,5-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 4687699) is (3,5-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for (3,5-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for (3,5-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is Cc1cc(C)cc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (3,5-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is MTRFDQZGELTDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-13-9-14(2)11-16(10-13)18(23)21-8-7-20-19(21)26-12-15-3-5-17(6-4-15)22(24)25/h3-6,9-11H,7-8,12H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
(3,5-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 (3,5-dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 4687699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).