2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide

C12H17IN2OS — CID 66233279

IUPAC2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide
SMILESCC(N)CCSCC(=O)Nc1cccc(I)c1
InChIInChI=1S/C12H17IN2OS/c1-9(14)5-6-17-8-12(16)15-11-4-2-3-10(13)7-11/h2-4,7,9H,5-6,8,14H2,1H3,(H,15,16)
InChIKeyUUSYBENYFMRQER-UHFFFAOYSA-N
MW364.25 g/mol
LogP2.70
Rot. Bonds6

About 2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide

2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide (PubChem CID 66233279) has the molecular formula C12H17IN2OS and a molecular weight of 364.25 g/mol. Its IUPAC name is 2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide.

Molecular Properties

Compound Name2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide
PubChem CID66233279
Molecular FormulaC12H17IN2OS
Molecular Weight364.25 g/mol
Exact Mass364.01
IUPAC Name2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide
SMILESCC(N)CCSCC(=O)Nc1cccc(I)c1
InChIInChI=1S/C12H17IN2OS/c1-9(14)5-6-17-8-12(16)15-11-4-2-3-10(13)7-11/h2-4,7,9H,5-6,8,14H2,1H3,(H,15,16)
InChIKeyUUSYBENYFMRQER-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 52.70
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

2-(2-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide
CID 66229191
2-(3-aminopropylsulfanyl)-N-(3-iodophenyl)acetamide
CID 66218573
2-(3-aminobutylsulfanyl)-N-(2,6-difluorophenyl)acetamide
CID 66232808
2-(3-aminobutylsulfanyl)-N-(4-propylphenyl)acetamide
CID 66233973
(2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107774735
2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide
CID 66231676
(2S)-2-amino-N-(3-iodophenyl)propanamide
CID 28882940
N-(3-iodophenyl)-3-methylpentanamide
CID 114874887
(2R)-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194447
2-[[2-(3-iodoanilino)-2-oxoethyl]amino]-N-methylacetamide
CID 8771974
2-chloro-N-(3-iodophenyl)acetamide
CID 2342100
3-(3-iodoanilino)-3-oxopropanoic acid
CID 62230564

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide?
The IUPAC name of 2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide (CID 66233279) is 2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide.
What is the SMILES notation for 2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide?
The canonical SMILES for 2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide is CC(N)CCSCC(=O)Nc1cccc(I)c1.
What is the InChIKey of 2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide?
The InChIKey is UUSYBENYFMRQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2OS/c1-9(14)5-6-17-8-12(16)15-11-4-2-3-10(13)7-11/h2-4,7,9H,5-6,8,14H2,1H3,(H,15,16).
What are the key properties of 2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide?
2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide has a molecular weight of 364.25 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide is sourced from PubChem (CID 66233279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).