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

C17H21N3O3S — CID 4644483

IUPACcyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O3S/c21-16(14-6-2-1-3-7-14)19-10-9-18-17(19)24-12-13-5-4-8-15(11-13)20(22)23/h4-5,8,11,14H,1-3,6-7,9-10,12H2
InChIKeyFUFLSCPOCMCGJW-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.61
Rot. Bonds4

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

cyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 4644483) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is cyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID4644483
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namecyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O3S/c21-16(14-6-2-1-3-7-14)19-10-9-18-17(19)24-12-13-5-4-8-15(11-13)20(22)23/h4-5,8,11,14H,1-3,6-7,9-10,12H2
InChIKeyFUFLSCPOCMCGJW-UHFFFAOYSA-N
XLogP3.61
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.61
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 cyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of cyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 4644483) is cyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for cyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is O=C(C1CCCCC1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of cyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is FUFLSCPOCMCGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-16(14-6-2-1-3-7-14)19-10-9-18-17(19)24-12-13-5-4-8-15(11-13)20(22)23/h4-5,8,11,14H,1-3,6-7,9-10,12H2.
What are the key properties of cyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
cyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 347.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 4644483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).