3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide

C18H18I2N2O2S — CID 4079890

IUPAC3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide
SMILESO=C(CCSCCC(=O)Nc1ccc(I)cc1)Nc1ccc(I)cc1
InChIInChI=1S/C18H18I2N2O2S/c19-13-1-5-15(6-2-13)21-17(23)9-11-25-12-10-18(24)22-16-7-3-14(20)4-8-16/h1-8H,9-12H2,(H,21,23)(H,22,24)
InChIKeyPYHGBUXLTPECJG-UHFFFAOYSA-N
MW580.23 g/mol
LogP4.99
Rot. Bonds8

About 3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide

3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide (PubChem CID 4079890) has the molecular formula C18H18I2N2O2S and a molecular weight of 580.23 g/mol. Its IUPAC name is 3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide
PubChem CID4079890
Molecular FormulaC18H18I2N2O2S
Molecular Weight580.23 g/mol
Exact Mass579.92
IUPAC Name3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide
SMILESO=C(CCSCCC(=O)Nc1ccc(I)cc1)Nc1ccc(I)cc1
InChIInChI=1S/C18H18I2N2O2S/c19-13-1-5-15(6-2-13)21-17(23)9-11-25-12-10-18(24)22-16-7-3-14(20)4-8-16/h1-8H,9-12H2,(H,21,23)(H,22,24)
InChIKeyPYHGBUXLTPECJG-UHFFFAOYSA-N
XLogP4.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.23
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(4-iodophenyl)butanediamide
CID 4250378
N,N'-bis(4-iodophenyl)nonanediamide
CID 4507998
N-(4-iodophenyl)-3-pyridin-2-ylsulfanylpropanamide
CID 23804280
N-(4-ethenylphenyl)-3-(2-hydroxyethylsulfanyl)propanamide
CID 91710777
3-(2-hydroxyphenyl)-N-(4-iodophenyl)propanamide
CID 29404443
N-(4-iodophenyl)-2-(2-methylpropylsulfanyl)acetamide
CID 112779393
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 124537483
N-(4-iodophenyl)but-3-enamide
CID 60651848
5-(carbamoylamino)-N-(4-iodophenyl)pentanamide
CID 29404469
2-cyclopentyl-N-(4-iodophenyl)acetamide
CID 2677478
3-[butyl(methyl)amino]-N-(4-iodophenyl)propanamide
CID 108795422
N-(4-iodophenyl)-3-thiophen-2-ylpropanamide
CID 2991783

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide?
The IUPAC name of 3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide (CID 4079890) is 3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide.
What is the SMILES notation for 3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide?
The canonical SMILES for 3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide is O=C(CCSCCC(=O)Nc1ccc(I)cc1)Nc1ccc(I)cc1.
What is the InChIKey of 3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide?
The InChIKey is PYHGBUXLTPECJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18I2N2O2S/c19-13-1-5-15(6-2-13)21-17(23)9-11-25-12-10-18(24)22-16-7-3-14(20)4-8-16/h1-8H,9-12H2,(H,21,23)(H,22,24).
What are the key properties of 3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide?
3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide has a molecular weight of 580.23 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide is sourced from PubChem (CID 4079890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).