2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione

C12H20N2S — CID 106475073

IUPAC2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CCC(C)C)[nH]1
InChIInChI=1S/C12H20N2S/c1-4-5-10-8-12(15)14-11(13-10)7-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyLXCCHVUUUQPFMG-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.68
Rot. Bonds5

About 2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione

2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475073) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475073
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CCC(C)C)[nH]1
InChIInChI=1S/C12H20N2S/c1-4-5-10-8-12(15)14-11(13-10)7-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyLXCCHVUUUQPFMG-UHFFFAOYSA-N
XLogP3.68
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106481297
6-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106481324
6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106481857
6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839854
2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 114217011
2-methyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 94077036
2-cyclopropyl-6-ethyl-1H-pyrimidine-4-thione
CID 121602234
3-ethyl-N,4,6-trimethyl-3,4-dihydro-1H-pyridin-2-imine
CID 137119405
6-ethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077023
2,6-Diisopropyl-pyrimidine-4-thiol
CID 94077024
2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione
CID 94077025
2-Methyl-6-propyl-pyrimidine-4-thiol
CID 94077037

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione (CID 106475073) is 2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(CCC(C)C)[nH]1.
What is the InChIKey of 2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is LXCCHVUUUQPFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-4-5-10-8-12(15)14-11(13-10)7-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,14,15).
What are the key properties of 2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione?
2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 224.37 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).