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

C12H20N2S — CID 106475329

IUPAC2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)CCc1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C12H20N2S/c1-8(2)5-6-11-13-10(9(3)4)7-12(15)14-11/h7-9H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyHHRHZEXJFDWWAA-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.85
Rot. Bonds4

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

2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475329) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475329
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)CCc1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C12H20N2S/c1-8(2)5-6-11-13-10(9(3)4)7-12(15)14-11/h7-9H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyHHRHZEXJFDWWAA-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475352
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
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
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
5-Ethyl-2-isopropyl-6-methyl-pyrimidine-4-thiol
CID 94077028
2-Methyl-6-propyl-pyrimidine-4-thiol
CID 94077037
2,6-diethyl-1H-pyrimidine-4-thione
CID 94077045

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475329) is 2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)CCc1nc(=S)cc(C(C)C)[nH]1.
What is the InChIKey of 2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is HHRHZEXJFDWWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-8(2)5-6-11-13-10(9(3)4)7-12(15)14-11/h7-9H,5-6H2,1-4H3,(H,13,14,15).
What are the key properties of 2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 224.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).