2-tetradecylsulfanyl-1H-pyrimidin-6-one

C18H32N2OS — CID 139215439

IUPAC2-tetradecylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCSc1nccc(=O)[nH]1
InChIInChI=1S/C18H32N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-19-15-14-17(21)20-18/h14-15H,2-13,16H2,1H3,(H,19,20,21)
InChIKeyKXORQDOTCVEOCT-UHFFFAOYSA-N
MW324.53 g/mol
LogP5.56
Rot. Bonds14

About 2-tetradecylsulfanyl-1H-pyrimidin-6-one

2-tetradecylsulfanyl-1H-pyrimidin-6-one (PubChem CID 139215439) has the molecular formula C18H32N2OS and a molecular weight of 324.53 g/mol. Its IUPAC name is 2-tetradecylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tetradecylsulfanyl-1H-pyrimidin-6-one
PubChem CID139215439
Molecular FormulaC18H32N2OS
Molecular Weight324.53 g/mol
Exact Mass324.22
IUPAC Name2-tetradecylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCSc1nccc(=O)[nH]1
InChIInChI=1S/C18H32N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-19-15-14-17(21)20-18/h14-15H,2-13,16H2,1H3,(H,19,20,21)
InChIKeyKXORQDOTCVEOCT-UHFFFAOYSA-N
XLogP5.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tetradecylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-tetradecylsulfanyl-1H-pyrimidin-6-one (CID 139215439) is 2-tetradecylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tetradecylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-tetradecylsulfanyl-1H-pyrimidin-6-one is CCCCCCCCCCCCCCSc1nccc(=O)[nH]1.
What is the InChIKey of 2-tetradecylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is KXORQDOTCVEOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-19-15-14-17(21)20-18/h14-15H,2-13,16H2,1H3,(H,19,20,21).
What are the key properties of 2-tetradecylsulfanyl-1H-pyrimidin-6-one?
2-tetradecylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 324.53 g/mol, XLogP of 5.56, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139215439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).