6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione

C12H20N2S — CID 106478013

IUPAC6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC(C)C)nc(=S)c1C(C)C
InChIInChI=1S/C12H20N2S/c1-7(2)6-10-13-9(5)11(8(3)4)12(15)14-10/h7-8H,6H2,1-5H3,(H,13,14,15)
InChIKeyWWTDOIZQCBTBJZ-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.77
Rot. Bonds3

About 6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione

6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106478013) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106478013
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC(C)C)nc(=S)c1C(C)C
InChIInChI=1S/C12H20N2S/c1-7(2)6-10-13-9(5)11(8(3)4)12(15)14-10/h7-8H,6H2,1-5H3,(H,13,14,15)
InChIKeyWWTDOIZQCBTBJZ-UHFFFAOYSA-N
XLogP3.77
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106478013) is 6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(CC(C)C)nc(=S)c1C(C)C.
What is the InChIKey of 6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is WWTDOIZQCBTBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-7(2)6-10-13-9(5)11(8(3)4)12(15)14-10/h7-8H,6H2,1-5H3,(H,13,14,15).
What are the key properties of 6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 224.37 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-methylpropyl)-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).