N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide

C22H39N3OS3 — CID 19027774

IUPACN-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide
SMILESCCCCCCCCC(SCCCCCC)C(=O)Nc1c(SC)ncnc1SC
InChIInChI=1S/C22H39N3OS3/c1-5-7-9-11-12-13-15-18(29-16-14-10-8-6-2)20(26)25-19-21(27-3)23-17-24-22(19)28-4/h17-18H,5-16H2,1-4H3,(H,25,26)
InChIKeyTZPMWEQBGJPMSZ-UHFFFAOYSA-N
MW457.78 g/mol
LogP7.29
Rot. Bonds17

About N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide

N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide (PubChem CID 19027774) has the molecular formula C22H39N3OS3 and a molecular weight of 457.78 g/mol. Its IUPAC name is N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide.

Molecular Properties

Compound NameN-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide
PubChem CID19027774
Molecular FormulaC22H39N3OS3
Molecular Weight457.78 g/mol
Exact Mass457.23
IUPAC NameN-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide
SMILESCCCCCCCCC(SCCCCCC)C(=O)Nc1c(SC)ncnc1SC
InChIInChI=1S/C22H39N3OS3/c1-5-7-9-11-12-13-15-18(29-16-14-10-8-6-2)20(26)25-19-21(27-3)23-17-24-22(19)28-4/h17-18H,5-16H2,1-4H3,(H,25,26)
InChIKeyTZPMWEQBGJPMSZ-UHFFFAOYSA-N
XLogP7.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.78
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide
CID 67710032
2-hexylsulfanyl-N-(4-methoxy-6-propan-2-ylsulfanylpyrimidin-5-yl)decanamide
CID 67710039
2-hexylsulfanyl-N-imidazo[1,2-a]pyridin-3-yldecanamide
CID 14995435
2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide
CID 19027843
2-hexylsulfanyldecanoyl chloride
CID 19027841
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
(2R)-2-hydroxy-N-(6-methyl-4-methylsulfanyl-3-pyridinyl)decanamide
CID 67800421
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
2-[(3-propoxy-2-pyridinyl)sulfanyl]-N-(2,4,6-trimethylphenyl)decanamide
CID 14995405
N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide
CID 67745725
N-hydroxy-2-[[1-(hydroxyamino)-1-oxononan-2-yl]disulfanyl]nonanamide
CID 88515625

Frequently Asked Questions

What is the IUPAC name of N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide?
The IUPAC name of N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide (CID 19027774) is N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide.
What is the SMILES notation for N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide?
The canonical SMILES for N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide is CCCCCCCCC(SCCCCCC)C(=O)Nc1c(SC)ncnc1SC.
What is the InChIKey of N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide?
The InChIKey is TZPMWEQBGJPMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3OS3/c1-5-7-9-11-12-13-15-18(29-16-14-10-8-6-2)20(26)25-19-21(27-3)23-17-24-22(19)28-4/h17-18H,5-16H2,1-4H3,(H,25,26).
What are the key properties of N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide?
N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide has a molecular weight of 457.78 g/mol, XLogP of 7.29, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide is sourced from PubChem (CID 19027774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).