2-(3-methylbutyl)-1H-pyrimidine-6-thione

C9H14N2S — CID 106476334

IUPAC2-(3-methylbutyl)-1H-pyrimidine-6-thione
SMILESCC(C)CCc1nccc(=S)[nH]1
InChIInChI=1S/C9H14N2S/c1-7(2)3-4-8-10-6-5-9(12)11-8/h5-7H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyKPKKXXCMAPSXGV-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.73
Rot. Bonds3

About 2-(3-methylbutyl)-1H-pyrimidine-6-thione

2-(3-methylbutyl)-1H-pyrimidine-6-thione (PubChem CID 106476334) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(3-methylbutyl)-1H-pyrimidine-6-thione
PubChem CID106476334
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name2-(3-methylbutyl)-1H-pyrimidine-6-thione
SMILESCC(C)CCc1nccc(=S)[nH]1
InChIInChI=1S/C9H14N2S/c1-7(2)3-4-8-10-6-5-9(12)11-8/h5-7H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyKPKKXXCMAPSXGV-UHFFFAOYSA-N
XLogP2.73
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-methylbutyl)-1H-pyrimidine-6-thione 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 2-(3-methylbutyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(3-methylbutyl)-1H-pyrimidine-6-thione (CID 106476334) is 2-(3-methylbutyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(3-methylbutyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(3-methylbutyl)-1H-pyrimidine-6-thione is CC(C)CCc1nccc(=S)[nH]1.
What is the InChIKey of 2-(3-methylbutyl)-1H-pyrimidine-6-thione?
The InChIKey is KPKKXXCMAPSXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-7(2)3-4-8-10-6-5-9(12)11-8/h5-7H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 2-(3-methylbutyl)-1H-pyrimidine-6-thione?
2-(3-methylbutyl)-1H-pyrimidine-6-thione has a molecular weight of 182.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).