2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione

C12H18N2S — CID 106516173

IUPAC2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione
SMILESCc1c(C2CC2)[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C12H18N2S/c1-7-9(8-5-6-8)13-11(12(2,3)4)14-10(7)15/h8H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyUDUOJABCUJHCJO-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.62
Rot. Bonds1

About 2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione

2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106516173) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione
PubChem CID106516173
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione
SMILESCc1c(C2CC2)[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C12H18N2S/c1-7-9(8-5-6-8)13-11(12(2,3)4)14-10(7)15/h8H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyUDUOJABCUJHCJO-UHFFFAOYSA-N
XLogP3.62
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.62
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 2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione (CID 106516173) is 2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione is Cc1c(C2CC2)[nH]c(C(C)(C)C)nc1=S.
What is the InChIKey of 2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is UDUOJABCUJHCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-7-9(8-5-6-8)13-11(12(2,3)4)14-10(7)15/h8H,5-6H2,1-4H3,(H,13,14,15).
What are the key properties of 2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione?
2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 222.36 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106516173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).