4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one

C7H9N3OS — CID 135530986

IUPAC4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C7H9N3OS/c1-2-3-12-7-9-5(8)4-6(11)10-7/h2,4H,1,3H2,(H3,8,9,10,11)
InChIKeyNWUWAZUYYDWUPO-UHFFFAOYSA-N
MW183.24 g/mol
LogP0.63
Rot. Bonds3

About 4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one

4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135530986) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is 4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
PubChem CID135530986
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC Name4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C7H9N3OS/c1-2-3-12-7-9-5(8)4-6(11)10-7/h2,4H,1,3H2,(H3,8,9,10,11)
InChIKeyNWUWAZUYYDWUPO-UHFFFAOYSA-N
XLogP0.63
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (CID 135530986) is 4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is C=CCSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is NWUWAZUYYDWUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS/c1-2-3-12-7-9-5(8)4-6(11)10-7/h2,4H,1,3H2,(H3,8,9,10,11).
What are the key properties of 4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 183.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135530986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).