6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one

C8H11N3OS — CID 87472827

IUPAC6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one
SMILESC=C(C)Cn1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C8H11N3OS/c1-5(2)4-11-6(9)3-7(12)10-8(11)13/h3H,1,4,9H2,2H3,(H,10,12,13)
InChIKeyHFDCIAUVMNSTRV-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.06
Rot. Bonds2

About 6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one

6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 87472827) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID87472827
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one
SMILESC=C(C)Cn1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C8H11N3OS/c1-5(2)4-11-6(9)3-7(12)10-8(11)13/h3H,1,4,9H2,2H3,(H,10,12,13)
InChIKeyHFDCIAUVMNSTRV-UHFFFAOYSA-N
XLogP1.06
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one (CID 87472827) is 6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one is C=C(C)Cn1c(N)cc(=O)[nH]c1=S.
What is the InChIKey of 6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HFDCIAUVMNSTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-5(2)4-11-6(9)3-7(12)10-8(11)13/h3H,1,4,9H2,2H3,(H,10,12,13).
What are the key properties of 6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one?
6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 197.26 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-methylprop-2-enyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 87472827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).