N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline

C12H14N4O2S — CID 107782257

IUPACN-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CSc1ncc[nH]1
InChIInChI=1S/C12H14N4O2S/c1-2-13-11-4-3-10(16(17)18)7-9(11)8-19-12-14-5-6-15-12/h3-7,13H,2,8H2,1H3,(H,14,15)
InChIKeyACYORJZHLLHJEP-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.04
Rot. Bonds6

About N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline

N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline (PubChem CID 107782257) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline
PubChem CID107782257
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameN-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CSc1ncc[nH]1
InChIInChI=1S/C12H14N4O2S/c1-2-13-11-4-3-10(16(17)18)7-9(11)8-19-12-14-5-6-15-12/h3-7,13H,2,8H2,1H3,(H,14,15)
InChIKeyACYORJZHLLHJEP-UHFFFAOYSA-N
XLogP3.04
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.04
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'}

Analyze N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline?
The IUPAC name of N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline (CID 107782257) is N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline.
What is the SMILES notation for N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline?
The canonical SMILES for N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline is CCNc1ccc([N+](=O)[O-])cc1CSc1ncc[nH]1.
What is the InChIKey of N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline?
The InChIKey is ACYORJZHLLHJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-2-13-11-4-3-10(16(17)18)7-9(11)8-19-12-14-5-6-15-12/h3-7,13H,2,8H2,1H3,(H,14,15).
What are the key properties of N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline?
N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline has a molecular weight of 278.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline is sourced from PubChem (CID 107782257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).