2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one

C11H18N2OS — CID 135412238

IUPAC2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCCSc1nc(CCC)cc(=O)[nH]1
InChIInChI=1S/C11H18N2OS/c1-3-5-7-15-11-12-9(6-4-2)8-10(14)13-11/h8H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyZQGLOVBUZIZBBB-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.61
Rot. Bonds6

About 2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one

2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135412238) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135412238
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCCSc1nc(CCC)cc(=O)[nH]1
InChIInChI=1S/C11H18N2OS/c1-3-5-7-15-11-12-9(6-4-2)8-10(14)13-11/h8H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyZQGLOVBUZIZBBB-UHFFFAOYSA-N
XLogP2.61
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.61
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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Related Compounds

6-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-4-one
CID 135418926
2-(4-Hydroxy-6-propyl-2-pyrimidinylthio)acetamide
CID 135415403
2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135415444
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135420618
Cambridge id 6966673
CID 135449182
5-allyl-2-(isopropylthio)-6-methyl-4(3H)-pyrimidinone
CID 135452183
2-[(5-Allyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetamide
CID 135471487
6-ethyl-2-[(3,4,4-trifluoro-3-butenyl)sulfanyl]-4(3H)-pyrimidinone
CID 135439670
6-methyl-5-prop-2-enyl-2-propylsulfanyl-1H-pyrimidin-4-one
CID 135406829
2-Ethylthio-4-hydroxy-6-propylpyrimidine
CID 135402275
2-(Hexylthio)-6-methylpyrimidin-4(1H)-one
CID 135412234
4-Pyrimidinol, 2-(ethylthio)-6-methyl-
CID 135408761

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135412238) is 2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one is CCCCSc1nc(CCC)cc(=O)[nH]1.
What is the InChIKey of 2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is ZQGLOVBUZIZBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-5-7-15-11-12-9(6-4-2)8-10(14)13-11/h8H,3-7H2,1-2H3,(H,12,13,14).
What are the key properties of 2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one?
2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 226.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135412238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).