N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide

C23H41N3OS2 — CID 54409449

IUPACN-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide
SMILESCCCCCCCCC(CCCCCC)C(=S)Nc1c(OCC)ncnc1SC
InChIInChI=1S/C23H41N3OS2/c1-5-8-10-12-13-15-17-19(16-14-11-9-6-2)22(28)26-20-21(27-7-3)24-18-25-23(20)29-4/h18-19H,5-17H2,1-4H3,(H,26,28)
InChIKeyVTBLUPFCOQWELA-UHFFFAOYSA-N
MW439.74 g/mol
LogP7.67
Rot. Bonds17

About N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide

N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide (PubChem CID 54409449) has the molecular formula C23H41N3OS2 and a molecular weight of 439.74 g/mol. Its IUPAC name is N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide.

Molecular Properties

Compound NameN-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide
PubChem CID54409449
Molecular FormulaC23H41N3OS2
Molecular Weight439.74 g/mol
Exact Mass439.27
IUPAC NameN-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide
SMILESCCCCCCCCC(CCCCCC)C(=S)Nc1c(OCC)ncnc1SC
InChIInChI=1S/C23H41N3OS2/c1-5-8-10-12-13-15-17-19(16-14-11-9-6-2)22(28)26-20-21(27-7-3)24-18-25-23(20)29-4/h18-19H,5-17H2,1-4H3,(H,26,28)
InChIKeyVTBLUPFCOQWELA-UHFFFAOYSA-N
XLogP7.67
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.74
LogP ≤ 57.67
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

N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide
CID 67710032
(2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide
CID 54207684
N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide
CID 19027774
2-hexylsulfanyl-N-(4-methoxy-6-propan-2-ylsulfanylpyrimidin-5-yl)decanamide
CID 67710039
N-(8-chloro-6-methoxyquinolin-5-yl)-2-hexyldecanethioamide
CID 54359362
2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide
CID 19027843
2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide
CID 54266598
4,6-dimethoxy-5-[(6R)-tridecan-6-yl]pyrimidine
CID 166688598
1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea
CID 54373433
1-(2-ethoxy-3-fluoro-4-pyridinyl)hexan-1-ol
CID 114270275
4-chloro-5-methyl-6-octan-2-yloxypyrimidine
CID 55231392
3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]hexan-1-ol
CID 106115794

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide?
The IUPAC name of N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide (CID 54409449) is N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide.
What is the SMILES notation for N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide?
The canonical SMILES for N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide is CCCCCCCCC(CCCCCC)C(=S)Nc1c(OCC)ncnc1SC.
What is the InChIKey of N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide?
The InChIKey is VTBLUPFCOQWELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3OS2/c1-5-8-10-12-13-15-17-19(16-14-11-9-6-2)22(28)26-20-21(27-7-3)24-18-25-23(20)29-4/h18-19H,5-17H2,1-4H3,(H,26,28).
What are the key properties of N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide?
N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide has a molecular weight of 439.74 g/mol, XLogP of 7.67, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide is sourced from PubChem (CID 54409449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).