4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline

C12H11IN2O2S — CID 66065103

IUPAC4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline
SMILESCC(Nc1ccc(I)cc1[N+](=O)[O-])c1ccsc1
InChIInChI=1S/C12H11IN2O2S/c1-8(9-4-5-18-7-9)14-11-3-2-10(13)6-12(11)15(16)17/h2-8,14H,1H3
InChIKeyRUNSSQIODRXORX-UHFFFAOYSA-N
MW374.20 g/mol
LogP4.43
Rot. Bonds4

About 4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline

4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline (PubChem CID 66065103) has the molecular formula C12H11IN2O2S and a molecular weight of 374.20 g/mol. Its IUPAC name is 4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline.

Molecular Properties

Compound Name4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline
PubChem CID66065103
Molecular FormulaC12H11IN2O2S
Molecular Weight374.20 g/mol
Exact Mass373.96
IUPAC Name4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline
SMILESCC(Nc1ccc(I)cc1[N+](=O)[O-])c1ccsc1
InChIInChI=1S/C12H11IN2O2S/c1-8(9-4-5-18-7-9)14-11-3-2-10(13)6-12(11)15(16)17/h2-8,14H,1H3
InChIKeyRUNSSQIODRXORX-UHFFFAOYSA-N
XLogP4.43
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline
CID 83005687
4-iodo-2-methyl-N-(1-thiophen-3-ylethyl)aniline
CID 62091392
2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine
CID 62840866
2-(4-iodo-2-nitroanilino)propanoic acid
CID 66064852
N-methyl-4-nitro-3-(1-thiophen-3-ylethylamino)benzamide
CID 82993038
5-nitro-6-(1-thiophen-3-ylethylamino)-1,3-dihydroindol-2-one
CID 62840690
5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid
CID 62844063
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
CID 66065681
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 66065714
N-tert-butyl-4-iodo-2-nitroaniline
CID 162381506

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline?
The IUPAC name of 4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline (CID 66065103) is 4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline.
What is the SMILES notation for 4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline?
The canonical SMILES for 4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline is CC(Nc1ccc(I)cc1[N+](=O)[O-])c1ccsc1.
What is the InChIKey of 4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline?
The InChIKey is RUNSSQIODRXORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O2S/c1-8(9-4-5-18-7-9)14-11-3-2-10(13)6-12(11)15(16)17/h2-8,14H,1H3.
What are the key properties of 4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline?
4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline has a molecular weight of 374.20 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline is sourced from PubChem (CID 66065103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).