2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione

C12H21N3S — CID 106481393

IUPAC2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(CCN(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-9(2)7-10-8-12(16)14-11(13-10)5-6-15(3)4/h8-9H,5-7H2,1-4H3,(H,13,14,16)
InChIKeyTVVAUGPMIYOOHM-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.44
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione

2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481393) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481393
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(CCN(C)C)[nH]1
InChIInChI=1S/C12H21N3S/c1-9(2)7-10-8-12(16)14-11(13-10)5-6-15(3)4/h8-9H,5-7H2,1-4H3,(H,13,14,16)
InChIKeyTVVAUGPMIYOOHM-UHFFFAOYSA-N
XLogP2.44
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481393) is 2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1cc(=S)nc(CCN(C)C)[nH]1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is TVVAUGPMIYOOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-9(2)7-10-8-12(16)14-11(13-10)5-6-15(3)4/h8-9H,5-7H2,1-4H3,(H,13,14,16).
What are the key properties of 2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 239.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).