2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole

C12H15N3O3S — CID 748670

IUPAC2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
SMILESCCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c1-2-18-11-4-3-9(7-10(11)15(16)17)8-19-12-13-5-6-14-12/h3-4,7H,2,5-6,8H2,1H3,(H,13,14)
InChIKeyNIBKKVQFPVDZES-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.19
Rot. Bonds5

About 2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole

2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole (PubChem CID 748670) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
PubChem CID748670
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
SMILESCCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c1-2-18-11-4-3-9(7-10(11)15(16)17)8-19-12-13-5-6-14-12/h3-4,7H,2,5-6,8H2,1H3,(H,13,14)
InChIKeyNIBKKVQFPVDZES-UHFFFAOYSA-N
XLogP2.19
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-Ethoxy-3-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 715069
3-(3-Nitro-4-propoxyphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 1557510
3-(4-Butoxy-3-nitrophenyl)-5,6-dihydroimidazo[2,1-b]thiazole
CID 1945075
2-(3-Nitro-4-propoxy-benzylsulfanyl)-4,5-dihydro-1H-imidazole
CID 1597455
3-(4-Methoxy-3-nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 720501
2-(3-Nitro-4-pentyloxy-benzylsulfanyl)-4,5-dihydro-1H-imidazole
CID 1605305
4-Ethoxy-3-nitrobenzyl imidothiocarbamate hydrochloride
CID 2843884
2-(3-Nitro-4-pentyloxy-benzyl)-isothiourea
CID 11957158
2-(4-Butoxy-3-nitro-benzylsulfanyl)-4,5-dihydro-1H-imidazole
CID 12005593
4-(4,5-Dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitro-phenol
CID 919521
4-Methoxy-3-nitrobenzyl imidothiocarbamate hydrochloride
CID 2843726
2-(4-Butoxy-3-nitro-benzyl)-isothiourea
CID 9550137

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole (CID 748670) is 2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole is CCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
The InChIKey is NIBKKVQFPVDZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-2-18-11-4-3-9(7-10(11)15(16)17)8-19-12-13-5-6-14-12/h3-4,7H,2,5-6,8H2,1H3,(H,13,14).
What are the key properties of 2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole has a molecular weight of 281.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 748670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).