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

C8H12N2OS — CID 23423879

IUPAC2-butyl-4-sulfanyl-1H-pyrimidin-6-one
SMILESCCCCc1nc(S)cc(=O)[nH]1
InChIInChI=1S/C8H12N2OS/c1-2-3-4-6-9-7(11)5-8(12)10-6/h5H,2-4H2,1H3,(H2,9,10,11,12)
InChIKeySJTUWORAIQMGSD-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.40
Rot. Bonds3

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

2-butyl-4-sulfanyl-1H-pyrimidin-6-one (PubChem CID 23423879) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 2-butyl-4-sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butyl-4-sulfanyl-1H-pyrimidin-6-one
PubChem CID23423879
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name2-butyl-4-sulfanyl-1H-pyrimidin-6-one
SMILESCCCCc1nc(S)cc(=O)[nH]1
InChIInChI=1S/C8H12N2OS/c1-2-3-4-6-9-7(11)5-8(12)10-6/h5H,2-4H2,1H3,(H2,9,10,11,12)
InChIKeySJTUWORAIQMGSD-UHFFFAOYSA-N
XLogP1.40
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-butyl-4-sulfanyl-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

Related Compounds

4-hydroxy-2-pentyl-1H-pyrimidin-6-one
CID 70233802
Pyrimidine, 2-butyl-4-chloro-6-hydroxy-
CID 135828000
2-Butyl-6-methyl-4-pyrimidinol
CID 135424377
Pyrimidine, 2-butyl-4-hydroxy-6-methylthio-
CID 171384224
6-Mercapto-2-methyl-4(3H)-pyrimidinone
CID 45080344
6-Amino-2-ethylpyrimidin-4(1H)-one
CID 135900864
6-amino-2-dodecylpyrimidin-4(3H)-one
CID 136662687
2-Butylpyrimidin-4-ol
CID 10511035
2-Butyl-6-hydroxypyrimidin-4(1H)-one
CID 12280643
4-methylsulfanyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 133681990
6-Amino-2-isobutylpyrimidin-4-ol
CID 135596635
4-amino-2-ethyl-5-sulfanyl-1H-pyrimidin-6-one
CID 135737560

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butyl-4-sulfanyl-1H-pyrimidin-6-one (CID 23423879) is 2-butyl-4-sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butyl-4-sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butyl-4-sulfanyl-1H-pyrimidin-6-one is CCCCc1nc(S)cc(=O)[nH]1.
What is the InChIKey of 2-butyl-4-sulfanyl-1H-pyrimidin-6-one?
The InChIKey is SJTUWORAIQMGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-2-3-4-6-9-7(11)5-8(12)10-6/h5H,2-4H2,1H3,(H2,9,10,11,12).
What are the key properties of 2-butyl-4-sulfanyl-1H-pyrimidin-6-one?
2-butyl-4-sulfanyl-1H-pyrimidin-6-one has a molecular weight of 184.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 23423879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).