4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one

C7H11N3OS — CID 136975792

IUPAC4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESCSCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C7H11N3OS/c1-12-3-2-8-6-4-7(11)10-5-9-6/h4-5H,2-3H2,1H3,(H2,8,9,10,11)
InChIKeyFJZDTHRNTSFUAF-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.54
Rot. Bonds4

About 4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one

4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136975792) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136975792
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESCSCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C7H11N3OS/c1-12-3-2-8-6-4-7(11)10-5-9-6/h4-5H,2-3H2,1H3,(H2,8,9,10,11)
InChIKeyFJZDTHRNTSFUAF-UHFFFAOYSA-N
XLogP0.54
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136975792) is 4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one is CSCCNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is FJZDTHRNTSFUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-12-3-2-8-6-4-7(11)10-5-9-6/h4-5H,2-3H2,1H3,(H2,8,9,10,11).
What are the key properties of 4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one?
4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 185.25 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).