4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline

C11H15IN2O2S — CID 115637372

IUPAC4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
SMILESCSCCCCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15IN2O2S/c1-17-7-3-2-6-13-10-5-4-9(12)8-11(10)14(15)16/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyXHEBXGPDTXBXDD-UHFFFAOYSA-N
MW366.22 g/mol
LogP3.75
Rot. Bonds7

About 4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline

4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline (PubChem CID 115637372) has the molecular formula C11H15IN2O2S and a molecular weight of 366.22 g/mol. Its IUPAC name is 4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline.

Molecular Properties

Compound Name4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
PubChem CID115637372
Molecular FormulaC11H15IN2O2S
Molecular Weight366.22 g/mol
Exact Mass365.99
IUPAC Name4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
SMILESCSCCCCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15IN2O2S/c1-17-7-3-2-6-13-10-5-4-9(12)8-11(10)14(15)16/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyXHEBXGPDTXBXDD-UHFFFAOYSA-N
XLogP3.75
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-(4-methylsulfanylbutyl)-2-nitroaniline 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-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
3-(4-iodo-2-nitroanilino)propyl acetate
CID 126688448
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
4-iodo-N-(3-methylsulfanylbutyl)-2-nitroaniline
CID 113494051
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
4-iodo-2-nitro-N-(3-phenylpropyl)aniline
CID 66066656
4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline?
The IUPAC name of 4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline (CID 115637372) is 4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline.
What is the SMILES notation for 4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline?
The canonical SMILES for 4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline is CSCCCCNc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline?
The InChIKey is XHEBXGPDTXBXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O2S/c1-17-7-3-2-6-13-10-5-4-9(12)8-11(10)14(15)16/h4-5,8,13H,2-3,6-7H2,1H3.
What are the key properties of 4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline?
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline has a molecular weight of 366.22 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline is sourced from PubChem (CID 115637372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).