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

C14H20ClN3O3S — CID 12005593

IUPAC2-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCCCCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O3S.ClH/c1-2-3-8-20-13-5-4-11(9-12(13)17(18)19)10-21-14-15-6-7-16-14;/h4-5,9H,2-3,6-8,10H2,1H3,(H,15,16);1H
InChIKeyAZCAPEFJUXQTBA-UHFFFAOYSA-N
MW345.85 g/mol
LogP3.39
Rot. Bonds7

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

2-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride (PubChem CID 12005593) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is 2-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name2-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
PubChem CID12005593
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Name2-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCCCCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O3S.ClH/c1-2-3-8-20-13-5-4-11(9-12(13)17(18)19)10-21-14-15-6-7-16-14;/h4-5,9H,2-3,6-8,10H2,1H3,(H,15,16);1H
InChIKeyAZCAPEFJUXQTBA-UHFFFAOYSA-N
XLogP3.39
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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
2-(4-Ethoxy-3-nitro-benzylsulfanyl)-4,5-dihydro-1H-imidazole
CID 12005600

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride?
The IUPAC name of 2-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride (CID 12005593) is 2-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride.
What is the SMILES notation for 2-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride?
The canonical SMILES for 2-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride is CCCCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride?
The InChIKey is AZCAPEFJUXQTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S.ClH/c1-2-3-8-20-13-5-4-11(9-12(13)17(18)19)10-21-14-15-6-7-16-14;/h4-5,9H,2-3,6-8,10H2,1H3,(H,15,16);1H.
What are the key properties of 2-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride?
2-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride has a molecular weight of 345.85 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride is sourced from PubChem (CID 12005593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).