4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione

C11H20N2S — CID 3038413

IUPAC4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1CC(C)C
InChIInChI=1S/C11H20N2S/c1-8(2)7-13-9(3)6-11(4,5)12-10(13)14/h6,8H,7H2,1-5H3,(H,12,14)
InChIKeyFGDIHAZJJLRQBC-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.51
Rot. Bonds2

About 4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione

4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione (PubChem CID 3038413) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione
PubChem CID3038413
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1CC(C)C
InChIInChI=1S/C11H20N2S/c1-8(2)7-13-9(3)6-11(4,5)12-10(13)14/h6,8H,7H2,1-5H3,(H,12,14)
InChIKeyFGDIHAZJJLRQBC-UHFFFAOYSA-N
XLogP2.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione (CID 3038413) is 4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1CC(C)C.
What is the InChIKey of 4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione?
The InChIKey is FGDIHAZJJLRQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-8(2)7-13-9(3)6-11(4,5)12-10(13)14/h6,8H,7H2,1-5H3,(H,12,14).
What are the key properties of 4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione?
4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione has a molecular weight of 212.36 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-3-(2-methylpropyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 3038413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).