6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one

C11H11N3OS — CID 832308

IUPAC6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(-n2c(N)cc(=O)[nH]c2=S)c1
InChIInChI=1S/C11H11N3OS/c1-7-3-2-4-8(5-7)14-9(12)6-10(15)13-11(14)16/h2-6H,12H2,1H3,(H,13,15,16)
InChIKeyPKMPTXDZDXAWHS-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.79
Rot. Bonds1

About 6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one

6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 832308) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID832308
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(-n2c(N)cc(=O)[nH]c2=S)c1
InChIInChI=1S/C11H11N3OS/c1-7-3-2-4-8(5-7)14-9(12)6-10(15)13-11(14)16/h2-6H,12H2,1H3,(H,13,15,16)
InChIKeyPKMPTXDZDXAWHS-UHFFFAOYSA-N
XLogP1.79
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 832308) is 6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one is Cc1cccc(-n2c(N)cc(=O)[nH]c2=S)c1.
What is the InChIKey of 6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is PKMPTXDZDXAWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-7-3-2-4-8(5-7)14-9(12)6-10(15)13-11(14)16/h2-6H,12H2,1H3,(H,13,15,16).
What are the key properties of 6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 233.30 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 832308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).