1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole

C16H13N3O2S — CID 46867547

IUPAC1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole
SMILESO=[N+]([O-])c1ccc(Cn2ccnc2)c(Sc2ccccc2)c1
InChIInChI=1S/C16H13N3O2S/c20-19(21)14-7-6-13(11-18-9-8-17-12-18)16(10-14)22-15-4-2-1-3-5-15/h1-10,12H,11H2
InChIKeyFOCINXPGESCYHX-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.99
Rot. Bonds5

About 1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole

1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole (PubChem CID 46867547) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole.

Molecular Properties

Compound Name1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole
PubChem CID46867547
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole
SMILESO=[N+]([O-])c1ccc(Cn2ccnc2)c(Sc2ccccc2)c1
InChIInChI=1S/C16H13N3O2S/c20-19(21)14-7-6-13(11-18-9-8-17-12-18)16(10-14)22-15-4-2-1-3-5-15/h1-10,12H,11H2
InChIKeyFOCINXPGESCYHX-UHFFFAOYSA-N
XLogP3.99
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.99
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

1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole
CID 21277826
(2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 52502947
4-nitro-2-phenylsulfanylbenzonitrile
CID 10332630
(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381198
1-[2-(2-nitrophenyl)ethyl]imidazole
CID 63811296
4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole
CID 141054735
1-[3-(2-fluoro-4-nitrophenoxy)butyl]imidazole
CID 46228415
N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline
CID 61482429
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
CID 63811596
2-fluoro-N-(3-imidazol-1-ylpropyl)-N-methyl-4-nitroaniline
CID 133376629
(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine
CID 97229964
N-(2-imidazol-1-ylethyl)-6-nitroquinolin-2-amine
CID 61324302

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole?
The IUPAC name of 1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole (CID 46867547) is 1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole.
What is the SMILES notation for 1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole?
The canonical SMILES for 1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole is O=[N+]([O-])c1ccc(Cn2ccnc2)c(Sc2ccccc2)c1.
What is the InChIKey of 1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole?
The InChIKey is FOCINXPGESCYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-19(21)14-7-6-13(11-18-9-8-17-12-18)16(10-14)22-15-4-2-1-3-5-15/h1-10,12H,11H2.
What are the key properties of 1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole?
1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole has a molecular weight of 311.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole is sourced from PubChem (CID 46867547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).