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

C18H17N3O3S — CID 5175239

IUPAC(3-methylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H17N3O3S/c1-13-3-2-4-15(11-13)17(22)20-10-9-19-18(20)25-12-14-5-7-16(8-6-14)21(23)24/h2-8,11H,9-10,12H2,1H3
InChIKeyCPBLSYQTAHIFAZ-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.65
Rot. Bonds4

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

(3-methylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 5175239) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (3-methylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID5175239
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name(3-methylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H17N3O3S/c1-13-3-2-4-15(11-13)17(22)20-10-9-19-18(20)25-12-14-5-7-16(8-6-14)21(23)24/h2-8,11H,9-10,12H2,1H3
InChIKeyCPBLSYQTAHIFAZ-UHFFFAOYSA-N
XLogP3.65
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.65
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-methylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 5175239) is (3-methylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is Cc1cccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (3-methylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is CPBLSYQTAHIFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-13-3-2-4-15(11-13)17(22)20-10-9-19-18(20)25-12-14-5-7-16(8-6-14)21(23)24/h2-8,11H,9-10,12H2,1H3.
What are the key properties of (3-methylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
(3-methylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 355.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 5175239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).