2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione

C11H18N2S — CID 106475305

IUPAC2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C11H18N2S/c1-7(2)8-6-9(14)13-10(12-8)11(3,4)5/h6-7H,1-5H3,(H,12,13,14)
InChIKeyQWXSNNORRYRJTF-UHFFFAOYSA-N
MW210.35 g/mol
LogP3.56
Rot. Bonds1

About 2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione

2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475305) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475305
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C11H18N2S/c1-7(2)8-6-9(14)13-10(12-8)11(3,4)5/h6-7H,1-5H3,(H,12,13,14)
InChIKeyQWXSNNORRYRJTF-UHFFFAOYSA-N
XLogP3.56
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 53.56
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-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475305) is 2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(C(C)(C)C)[nH]1.
What is the InChIKey of 2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is QWXSNNORRYRJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-7(2)8-6-9(14)13-10(12-8)11(3,4)5/h6-7H,1-5H3,(H,12,13,14).
What are the key properties of 2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione?
2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 210.35 g/mol, XLogP of 3.56, 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-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).