5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione

C12H20N2S — CID 106476848

IUPAC5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CCC(C)C)nc1=S
InChIInChI=1S/C12H20N2S/c1-5-10-9(4)13-11(14-12(10)15)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyJZLLCYFNQWCVAO-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.60
Rot. Bonds4

About 5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione

5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione (PubChem CID 106476848) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
PubChem CID106476848
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CCC(C)C)nc1=S
InChIInChI=1S/C12H20N2S/c1-5-10-9(4)13-11(14-12(10)15)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyJZLLCYFNQWCVAO-UHFFFAOYSA-N
XLogP3.60
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione 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

2-Methyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 7541200
6-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106477861
6-methyl-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 113839304
2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 114217015
2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 114217016
5-methyl-2,6-di(propan-2-yl)-1H-pyrimidine-4-thione
CID 106517865
5-Ethyl-2-isopropyl-6-methyl-pyrimidine-4-thiol
CID 94077028
6-Ethyl-2-isopropyl-5-methyl-pyrimidine-4-thiol
CID 94077030
5-ethyl-2,6-dimethyl-1H-pyrimidine-4-thione
CID 94077039
6-ethyl-2,5-dimethyl-1H-pyrimidine-4-thione
CID 94077040
2,5-diethyl-6-methyl-1H-pyrimidine-4-thione
CID 94077050
2,6-diethyl-5-methyl-1H-pyrimidine-4-thione
CID 94077051

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione (CID 106476848) is 5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(CCC(C)C)nc1=S.
What is the InChIKey of 5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The InChIKey is JZLLCYFNQWCVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-5-10-9(4)13-11(14-12(10)15)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,13,14,15).
What are the key properties of 5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione has a molecular weight of 224.37 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).