2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride

C14H25ClN4O2S — CID 163331471

IUPAC2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride
SMILESCCCCn1c(O)c(/C=N/CC[N+](C)(C)C)c(=O)[nH]c1=S.[Cl-]
InChIInChI=1S/C14H24N4O2S.ClH/c1-5-6-8-17-13(20)11(12(19)16-14(17)21)10-15-7-9-18(2,3)4;/h10H,5-9H2,1-4H3,(H-,15,16,19,20,21);1H
InChIKeyIEOMTNQBZAQODV-UHFFFAOYSA-N
MW348.90 g/mol
LogP-1.46
Rot. Bonds7

About 2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride

2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride (PubChem CID 163331471) has the molecular formula C14H25ClN4O2S and a molecular weight of 348.90 g/mol. Its IUPAC name is 2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride
PubChem CID163331471
Molecular FormulaC14H25ClN4O2S
Molecular Weight348.90 g/mol
Exact Mass348.14
IUPAC Name2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride
SMILESCCCCn1c(O)c(/C=N/CC[N+](C)(C)C)c(=O)[nH]c1=S.[Cl-]
InChIInChI=1S/C14H24N4O2S.ClH/c1-5-6-8-17-13(20)11(12(19)16-14(17)21)10-15-7-9-18(2,3)4;/h10H,5-9H2,1-4H3,(H-,15,16,19,20,21);1H
InChIKeyIEOMTNQBZAQODV-UHFFFAOYSA-N
XLogP-1.46
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride?
The IUPAC name of 2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride (CID 163331471) is 2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride.
What is the SMILES notation for 2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride?
The canonical SMILES for 2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride is CCCCn1c(O)c(/C=N/CC[N+](C)(C)C)c(=O)[nH]c1=S.[Cl-].
What is the InChIKey of 2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride?
The InChIKey is IEOMTNQBZAQODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S.ClH/c1-5-6-8-17-13(20)11(12(19)16-14(17)21)10-15-7-9-18(2,3)4;/h10H,5-9H2,1-4H3,(H-,15,16,19,20,21);1H.
What are the key properties of 2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride?
2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride has a molecular weight of 348.90 g/mol, XLogP of -1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride is sourced from PubChem (CID 163331471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).