6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one

C20H36N2OS — CID 6324619

IUPAC6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one
SMILESCCCCCCCCCCCCCCc1c(CC)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C20H36N2OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(4-2)21-20(24)22-19(17)23/h3-16H2,1-2H3,(H2,21,22,23,24)
InChIKeyOHHXAUDEKUJJIA-UHFFFAOYSA-N
MW352.59 g/mol
LogP6.24
Rot. Bonds14

About 6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one

6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one (PubChem CID 6324619) has the molecular formula C20H36N2OS and a molecular weight of 352.59 g/mol. Its IUPAC name is 6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one
PubChem CID6324619
Molecular FormulaC20H36N2OS
Molecular Weight352.59 g/mol
Exact Mass352.25
IUPAC Name6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one
SMILESCCCCCCCCCCCCCCc1c(CC)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C20H36N2OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(4-2)21-20(24)22-19(17)23/h3-16H2,1-2H3,(H2,21,22,23,24)
InChIKeyOHHXAUDEKUJJIA-UHFFFAOYSA-N
XLogP6.24
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one?
The IUPAC name of 6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one (CID 6324619) is 6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one?
The canonical SMILES for 6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one is CCCCCCCCCCCCCCc1c(CC)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one?
The InChIKey is OHHXAUDEKUJJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(4-2)21-20(24)22-19(17)23/h3-16H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one?
6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one has a molecular weight of 352.59 g/mol, XLogP of 6.24, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-sulfanylidene-5-tetradecyl-1H-pyrimidin-4-one is sourced from PubChem (CID 6324619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).