N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline

C11H12N4O2S — CID 107784897

IUPACN-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline
SMILESCCNc1cccc(Sc2ncc[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2S/c1-2-12-8-4-3-5-9(10(8)15(16)17)18-11-13-6-7-14-11/h3-7,12H,2H2,1H3,(H,13,14)
InChIKeyPHWAHGGWCZDEMH-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.90
Rot. Bonds5

About N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline

N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline (PubChem CID 107784897) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline
PubChem CID107784897
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC NameN-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline
SMILESCCNc1cccc(Sc2ncc[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2S/c1-2-12-8-4-3-5-9(10(8)15(16)17)18-11-13-6-7-14-11/h3-7,12H,2H2,1H3,(H,13,14)
InChIKeyPHWAHGGWCZDEMH-UHFFFAOYSA-N
XLogP2.90
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
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 N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline?
The IUPAC name of N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline (CID 107784897) is N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline.
What is the SMILES notation for N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline?
The canonical SMILES for N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline is CCNc1cccc(Sc2ncc[nH]2)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline?
The InChIKey is PHWAHGGWCZDEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-2-12-8-4-3-5-9(10(8)15(16)17)18-11-13-6-7-14-11/h3-7,12H,2H2,1H3,(H,13,14).
What are the key properties of N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline?
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline has a molecular weight of 264.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline is sourced from PubChem (CID 107784897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).