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

C20H36N2OS — CID 125483893

IUPAC5-ethyl-4-sulfanylidene-6-tetradecyl-1H-pyrimidin-2-one
SMILESCCCCCCCCCCCCCCc1[nH]c(=O)[nH]c(=S)c1CC
InChIInChI=1S/C20H36N2OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-17(4-2)19(24)22-20(23)21-18/h3-16H2,1-2H3,(H2,21,22,23,24)
InChIKeyYJISGRDIMDDGER-UHFFFAOYSA-N
MW352.59 g/mol
LogP6.24
Rot. Bonds14

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

5-ethyl-4-sulfanylidene-6-tetradecyl-1H-pyrimidin-2-one (PubChem CID 125483893) has the molecular formula C20H36N2OS and a molecular weight of 352.59 g/mol. Its IUPAC name is 5-ethyl-4-sulfanylidene-6-tetradecyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-ethyl-4-sulfanylidene-6-tetradecyl-1H-pyrimidin-2-one
PubChem CID125483893
Molecular FormulaC20H36N2OS
Molecular Weight352.59 g/mol
Exact Mass352.25
IUPAC Name5-ethyl-4-sulfanylidene-6-tetradecyl-1H-pyrimidin-2-one
SMILESCCCCCCCCCCCCCCc1[nH]c(=O)[nH]c(=S)c1CC
InChIInChI=1S/C20H36N2OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-17(4-2)19(24)22-20(23)21-18/h3-16H2,1-2H3,(H2,21,22,23,24)
InChIKeyYJISGRDIMDDGER-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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Related Compounds

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CID 54149435
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CID 13478903
4-butyl-5-methyl-1,3-dihydroimidazol-2-one
CID 13478904
5,6-dibutyl-4-ethyl-3-methyl-1H-pyridin-2-one
CID 175267375
6-chloro-5-hexyl-1H-pyrimidine-2,4-dione
CID 23648511
3,4,5-trihexyl-1H-pyrrol-2-ol
CID 141227855
tetrabutylazanium;1,3,5-triazinane-2,4,6-trione
CID 66977649
5,6-dipropyl-1H-pyrimidine-2,4-dione
CID 154112220
3-heptyl-1,4-dihydro-1,2,4-triazol-5-one
CID 137199810
5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 13330680
3,4,5-trioctyl-1H-pyrazole
CID 139676561
3,4,5-trihexyl-1H-pyrazole
CID 139676560

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-sulfanylidene-6-tetradecyl-1H-pyrimidin-2-one?
The IUPAC name of 5-ethyl-4-sulfanylidene-6-tetradecyl-1H-pyrimidin-2-one (CID 125483893) is 5-ethyl-4-sulfanylidene-6-tetradecyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-ethyl-4-sulfanylidene-6-tetradecyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-ethyl-4-sulfanylidene-6-tetradecyl-1H-pyrimidin-2-one is CCCCCCCCCCCCCCc1[nH]c(=O)[nH]c(=S)c1CC.
What is the InChIKey of 5-ethyl-4-sulfanylidene-6-tetradecyl-1H-pyrimidin-2-one?
The InChIKey is YJISGRDIMDDGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-17(4-2)19(24)22-20(23)21-18/h3-16H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 5-ethyl-4-sulfanylidene-6-tetradecyl-1H-pyrimidin-2-one?
5-ethyl-4-sulfanylidene-6-tetradecyl-1H-pyrimidin-2-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 5-ethyl-4-sulfanylidene-6-tetradecyl-1H-pyrimidin-2-one is sourced from PubChem (CID 125483893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).