6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid

C16H23IN2O2S — CID 134308181

IUPAC6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid
SMILESCCCC(=S)N(c1ccccc1I)C(CCCCN)C(=O)O
InChIInChI=1S/C16H23IN2O2S/c1-2-7-15(22)19(13-9-4-3-8-12(13)17)14(16(20)21)10-5-6-11-18/h3-4,8-9,14H,2,5-7,10-11,18H2,1H3,(H,20,21)
InChIKeyHURADLLWLGQYSN-UHFFFAOYSA-N
MW434.34 g/mol
LogP3.81
Rot. Bonds9

About 6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid

6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid (PubChem CID 134308181) has the molecular formula C16H23IN2O2S and a molecular weight of 434.34 g/mol. Its IUPAC name is 6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid.

Molecular Properties

Compound Name6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid
PubChem CID134308181
Molecular FormulaC16H23IN2O2S
Molecular Weight434.34 g/mol
Exact Mass434.05
IUPAC Name6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid
SMILESCCCC(=S)N(c1ccccc1I)C(CCCCN)C(=O)O
InChIInChI=1S/C16H23IN2O2S/c1-2-7-15(22)19(13-9-4-3-8-12(13)17)14(16(20)21)10-5-6-11-18/h3-4,8-9,14H,2,5-7,10-11,18H2,1H3,(H,20,21)
InChIKeyHURADLLWLGQYSN-UHFFFAOYSA-N
XLogP3.81
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 53.81
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-acetyl-N-(2-aminopropanoyl)anilino]-6-aminohexanoic acid
CID 174455659
(2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid
CID 87514666
(2S)-6-amino-2-[methyl(propyl)amino]hexanoic acid
CID 150390621
(2S)-6-amino-2-[di(propan-2-yl)amino]hexanoic acid
CID 150108342
6-amino-2-(N-formylanilino)hexanoic acid
CID 90921311
6-amino-2-(diiodoamino)hexanoic acid
CID 175237266
6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid
CID 76503295
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2S)-6-amino-2-[ethyl(methyl)amino]hexanoic acid
CID 149149504
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
6-amino-2-[tert-butyl-[4-(4-iodophenyl)butanoyl]amino]hexanoic acid
CID 174985206
ethyl 2-(5-aminopentylamino)-4-phenylbutanoate
CID 70340285

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid?
The IUPAC name of 6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid (CID 134308181) is 6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid.
What is the SMILES notation for 6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid?
The canonical SMILES for 6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid is CCCC(=S)N(c1ccccc1I)C(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid?
The InChIKey is HURADLLWLGQYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IN2O2S/c1-2-7-15(22)19(13-9-4-3-8-12(13)17)14(16(20)21)10-5-6-11-18/h3-4,8-9,14H,2,5-7,10-11,18H2,1H3,(H,20,21).
What are the key properties of 6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid?
6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid has a molecular weight of 434.34 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(N-butanethioyl-2-iodoanilino)hexanoic acid is sourced from PubChem (CID 134308181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).