6-butyl-2-sulfanylidene-1H-pyrimidin-4-one

C8H12N2OS — CID 11513878

IUPAC6-butyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C8H12N2OS/c1-2-3-4-6-5-7(11)10-8(12)9-6/h5H,2-4H2,1H3,(H2,9,10,11,12)
InChIKeyIDHIMFNQCHMJTF-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.78
Rot. Bonds3

About 6-butyl-2-sulfanylidene-1H-pyrimidin-4-one

6-butyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 11513878) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 6-butyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-butyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID11513878
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name6-butyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C8H12N2OS/c1-2-3-4-6-5-7(11)10-8(12)9-6/h5H,2-4H2,1H3,(H2,9,10,11,12)
InChIKeyIDHIMFNQCHMJTF-UHFFFAOYSA-N
XLogP1.78
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-butyl-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 6-butyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-butyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 11513878) is 6-butyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-butyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-butyl-2-sulfanylidene-1H-pyrimidin-4-one is CCCCc1cc(=O)[nH]c(=S)[nH]1.
What is the InChIKey of 6-butyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is IDHIMFNQCHMJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-2-3-4-6-5-7(11)10-8(12)9-6/h5H,2-4H2,1H3,(H2,9,10,11,12).
What are the key properties of 6-butyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-butyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 184.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 11513878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).