(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone

C17H15N3O3S — CID 5010503

IUPAC(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCN=C1SCc1ccccc1
InChIInChI=1S/C17H15N3O3S/c21-16(14-6-8-15(9-7-14)20(22)23)19-11-10-18-17(19)24-12-13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeySSPUTHPBDOONBQ-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.34
Rot. Bonds4

About (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone

(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone (PubChem CID 5010503) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone
PubChem CID5010503
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCN=C1SCc1ccccc1
InChIInChI=1S/C17H15N3O3S/c21-16(14-6-8-15(9-7-14)20(22)23)19-11-10-18-17(19)24-12-13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeySSPUTHPBDOONBQ-UHFFFAOYSA-N
XLogP3.34
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.34
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
Acetamide, N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2(3H)-thiazolylidene]-
CID 876358
3-Benzyl-2-ethylthio-6-nitro-quinazolin-4(3H)-one
CID 46886465
2-Allylthio-3-benzyl-6-nitro-quinazolin-4(3H)-one
CID 46886486
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
(2-((4-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(p-tolyl)methanone
CID 4191733
cyclopentyl(2-((3-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 4389945

Frequently Asked Questions

What is the IUPAC name of (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone (CID 5010503) is (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCN=C1SCc1ccccc1.
What is the InChIKey of (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone?
The InChIKey is SSPUTHPBDOONBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-16(14-6-8-15(9-7-14)20(22)23)19-11-10-18-17(19)24-12-13-4-2-1-3-5-13/h1-9H,10-12H2.
What are the key properties of (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone?
(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone has a molecular weight of 341.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 5010503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).