(2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide

C24H42N2S3 — CID 54207684

IUPAC(2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide
SMILESCCCCCCCC[C@@H](CCCCCC)C(=S)Nc1c(SC)cc(C)nc1SC
InChIInChI=1S/C24H42N2S3/c1-6-8-10-12-13-15-17-20(16-14-11-9-7-2)23(27)26-22-21(28-4)18-19(3)25-24(22)29-5/h18,20H,6-17H2,1-5H3,(H,26,27)/t20-/m1/s1
InChIKeyPTRPTKFRYPBFRB-HXUWFJFHSA-N
MW454.82 g/mol
LogP8.91
Rot. Bonds16

About (2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide

(2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide (PubChem CID 54207684) has the molecular formula C24H42N2S3 and a molecular weight of 454.82 g/mol. Its IUPAC name is (2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide.

Molecular Properties

Compound Name(2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide
PubChem CID54207684
Molecular FormulaC24H42N2S3
Molecular Weight454.82 g/mol
Exact Mass454.25
IUPAC Name(2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide
SMILESCCCCCCCC[C@@H](CCCCCC)C(=S)Nc1c(SC)cc(C)nc1SC
InChIInChI=1S/C24H42N2S3/c1-6-8-10-12-13-15-17-20(16-14-11-9-7-2)23(27)26-22-21(28-4)18-19(3)25-24(22)29-5/h18,20H,6-17H2,1-5H3,(H,26,27)/t20-/m1/s1
InChIKeyPTRPTKFRYPBFRB-HXUWFJFHSA-N
XLogP8.91
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.82
LogP ≤ 58.91
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 (2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide?
The IUPAC name of (2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide (CID 54207684) is (2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide.
What is the SMILES notation for (2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide?
The canonical SMILES for (2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide is CCCCCCCC[C@@H](CCCCCC)C(=S)Nc1c(SC)cc(C)nc1SC.
What is the InChIKey of (2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide?
The InChIKey is PTRPTKFRYPBFRB-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H42N2S3/c1-6-8-10-12-13-15-17-20(16-14-11-9-7-2)23(27)26-22-21(28-4)18-19(3)25-24(22)29-5/h18,20H,6-17H2,1-5H3,(H,26,27)/t20-/m1/s1.
What are the key properties of (2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide?
(2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide has a molecular weight of 454.82 g/mol, XLogP of 8.91, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide is sourced from PubChem (CID 54207684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).