N-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide

C27H42N2OS2 — CID 54206768

IUPACN-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide
SMILESCCCCCCCCC(CCCCCC)C(=S)Nc1c(C)ccnc1SCc1ccco1
InChIInChI=1S/C27H42N2OS2/c1-4-6-8-10-11-13-16-23(15-12-9-7-5-2)26(31)29-25-22(3)18-19-28-27(25)32-21-24-17-14-20-30-24/h14,17-20,23H,4-13,15-16,21H2,1-3H3,(H,29,31)
InChIKeyPTAPZZZAQQZMAD-UHFFFAOYSA-N
MW474.78 g/mol
LogP9.35
Rot. Bonds17

About N-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide

N-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide (PubChem CID 54206768) has the molecular formula C27H42N2OS2 and a molecular weight of 474.78 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide
PubChem CID54206768
Molecular FormulaC27H42N2OS2
Molecular Weight474.78 g/mol
Exact Mass474.27
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide
SMILESCCCCCCCCC(CCCCCC)C(=S)Nc1c(C)ccnc1SCc1ccco1
InChIInChI=1S/C27H42N2OS2/c1-4-6-8-10-11-13-16-23(15-12-9-7-5-2)26(31)29-25-22(3)18-19-28-27(25)32-21-24-17-14-20-30-24/h14,17-20,23H,4-13,15-16,21H2,1-3H3,(H,29,31)
InChIKeyPTAPZZZAQQZMAD-UHFFFAOYSA-N
XLogP9.35
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.78
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide (CID 54206768) is N-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide is CCCCCCCCC(CCCCCC)C(=S)Nc1c(C)ccnc1SCc1ccco1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide?
The InChIKey is PTAPZZZAQQZMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2OS2/c1-4-6-8-10-11-13-16-23(15-12-9-7-5-2)26(31)29-25-22(3)18-19-28-27(25)32-21-24-17-14-20-30-24/h14,17-20,23H,4-13,15-16,21H2,1-3H3,(H,29,31).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide?
N-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide has a molecular weight of 474.78 g/mol, XLogP of 9.35, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)-4-methyl-3-pyridinyl]-2-hexyldecanethioamide is sourced from PubChem (CID 54206768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).