N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide

C28H40N2O2S2 — CID 20554105

IUPACN-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide
SMILESCCCCCCCCSN(C(=O)C(=O)N(SCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H40N2O2S2/c1-3-5-7-9-10-18-24-34-30(26-21-15-12-16-22-26)28(32)27(31)29(25-19-13-11-14-20-25)33-23-17-8-6-4-2/h11-16,19-22H,3-10,17-18,23-24H2,1-2H3
InChIKeyXOOGEFXQFBFVDH-UHFFFAOYSA-N
MW500.77 g/mol
LogP8.29
Rot. Bonds16

About N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide

N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide (PubChem CID 20554105) has the molecular formula C28H40N2O2S2 and a molecular weight of 500.77 g/mol. Its IUPAC name is N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide.

Molecular Properties

Compound NameN-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide
PubChem CID20554105
Molecular FormulaC28H40N2O2S2
Molecular Weight500.77 g/mol
Exact Mass500.25
IUPAC NameN-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide
SMILESCCCCCCCCSN(C(=O)C(=O)N(SCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H40N2O2S2/c1-3-5-7-9-10-18-24-34-30(26-21-15-12-16-22-26)28(32)27(31)29(25-19-13-11-14-20-25)33-23-17-8-6-4-2/h11-16,19-22H,3-10,17-18,23-24H2,1-2H3
InChIKeyXOOGEFXQFBFVDH-UHFFFAOYSA-N
XLogP8.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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octyl(phenyl)carbamic acid
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S-dodecyl 3-phenylpropanethioate
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N,2-dimethyl-N-phenylprop-2-enamide;tridecane
CID 91328548
N-hexyl-N-phenylacetamide
CID 13217997
N-methyl-N-phenylnonanamide
CID 54136731
S-dodecyl 4-phenylbutanethioate
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4-octylsulfanyl-1-phenylbutan-2-one
CID 67775620
benzyl 2-hydroxydecanoate
CID 139390218
octyl 2-oxo-2-(N-phenylanilino)acetate
CID 141196230

Frequently Asked Questions

What is the IUPAC name of N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide?
The IUPAC name of N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide (CID 20554105) is N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide.
What is the SMILES notation for N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide?
The canonical SMILES for N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide is CCCCCCCCSN(C(=O)C(=O)N(SCCCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide?
The InChIKey is XOOGEFXQFBFVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2S2/c1-3-5-7-9-10-18-24-34-30(26-21-15-12-16-22-26)28(32)27(31)29(25-19-13-11-14-20-25)33-23-17-8-6-4-2/h11-16,19-22H,3-10,17-18,23-24H2,1-2H3.
What are the key properties of N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide?
N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide has a molecular weight of 500.77 g/mol, XLogP of 8.29, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide is sourced from PubChem (CID 20554105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).