5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C6H9N3OS — CID 87997783

IUPAC5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(N)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H9N3OS/c1-3(7)4-2-8-6(11)9-5(4)10/h2-3H,7H2,1H3,(H2,8,9,10,11)
InChIKeyMVOIWJSXNGBLKC-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.45
Rot. Bonds1

About 5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 87997783) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is 5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID87997783
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(N)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H9N3OS/c1-3(7)4-2-8-6(11)9-5(4)10/h2-3H,7H2,1H3,(H2,8,9,10,11)
InChIKeyMVOIWJSXNGBLKC-UHFFFAOYSA-N
XLogP0.45
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-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 5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 87997783) is 5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one is CC(N)c1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is MVOIWJSXNGBLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-3(7)4-2-8-6(11)9-5(4)10/h2-3H,7H2,1H3,(H2,8,9,10,11).
What are the key properties of 5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 171.22 g/mol, XLogP of 0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 87997783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).