2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one

C11H17N3OS — CID 136842324

IUPAC2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC=CCSCCNc1cc(=O)[nH]c(CC)n1
InChIInChI=1S/C11H17N3OS/c1-3-6-16-7-5-12-10-8-11(15)14-9(4-2)13-10/h3,8H,1,4-7H2,2H3,(H2,12,13,14,15)
InChIKeyYBHABLONBYCOHK-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.66
Rot. Bonds7

About 2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one

2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136842324) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136842324
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC=CCSCCNc1cc(=O)[nH]c(CC)n1
InChIInChI=1S/C11H17N3OS/c1-3-6-16-7-5-12-10-8-11(15)14-9(4-2)13-10/h3,8H,1,4-7H2,2H3,(H2,12,13,14,15)
InChIKeyYBHABLONBYCOHK-UHFFFAOYSA-N
XLogP1.66
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136842324) is 2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one is C=CCSCCNc1cc(=O)[nH]c(CC)n1.
What is the InChIKey of 2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is YBHABLONBYCOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-3-6-16-7-5-12-10-8-11(15)14-9(4-2)13-10/h3,8H,1,4-7H2,2H3,(H2,12,13,14,15).
What are the key properties of 2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 239.34 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).