N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide

C20H19NO2S3 — CID 46906239

IUPACN-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide
SMILESO=C(CCCCOc1ccc(-c2cc(=S)ss2)cc1)Nc1ccccc1
InChIInChI=1S/C20H19NO2S3/c22-19(21-16-6-2-1-3-7-16)8-4-5-13-23-17-11-9-15(10-12-17)18-14-20(24)26-25-18/h1-3,6-7,9-12,14H,4-5,8,13H2,(H,21,22)
InChIKeyBZZPUIZWXRTGKA-UHFFFAOYSA-N
MW401.58 g/mol
LogP6.39
Rot. Bonds8

About N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide

N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide (PubChem CID 46906239) has the molecular formula C20H19NO2S3 and a molecular weight of 401.58 g/mol. Its IUPAC name is N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide.

Molecular Properties

Compound NameN-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide
PubChem CID46906239
Molecular FormulaC20H19NO2S3
Molecular Weight401.58 g/mol
Exact Mass401.06
IUPAC NameN-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide
SMILESO=C(CCCCOc1ccc(-c2cc(=S)ss2)cc1)Nc1ccccc1
InChIInChI=1S/C20H19NO2S3/c22-19(21-16-6-2-1-3-7-16)8-4-5-13-23-17-11-9-15(10-12-17)18-14-20(24)26-25-18/h1-3,6-7,9-12,14H,4-5,8,13H2,(H,21,22)
InChIKeyBZZPUIZWXRTGKA-UHFFFAOYSA-N
XLogP6.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate
CID 155531720
4-(4-fluorophenoxy)-N-phenylbutanamide
CID 60723715
N,N'-bis[4-(2-phenylethoxy)phenyl]nonanediamide
CID 17067257
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate
CID 42642261
4-(3-methylphenoxy)-N-phenylbutanamide
CID 19173641
N-[3-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]hexanamide
CID 54822717
4-(3-anilino-3-oxopropoxy)benzoic acid
CID 43243922
3-(4-methylphenoxy)-N-(4-phenylphenyl)propanamide
CID 18276176
4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate
CID 132578450
[3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid
CID 100992928
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975

Frequently Asked Questions

What is the IUPAC name of N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide?
The IUPAC name of N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide (CID 46906239) is N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide.
What is the SMILES notation for N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide?
The canonical SMILES for N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide is O=C(CCCCOc1ccc(-c2cc(=S)ss2)cc1)Nc1ccccc1.
What is the InChIKey of N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide?
The InChIKey is BZZPUIZWXRTGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S3/c22-19(21-16-6-2-1-3-7-16)8-4-5-13-23-17-11-9-15(10-12-17)18-14-20(24)26-25-18/h1-3,6-7,9-12,14H,4-5,8,13H2,(H,21,22).
What are the key properties of N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide?
N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide has a molecular weight of 401.58 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide is sourced from PubChem (CID 46906239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).