2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione

C9H14N2OS — CID 127007790

IUPAC2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione
SMILESCOCC(C)(C)c1nccc(=S)[nH]1
InChIInChI=1S/C9H14N2OS/c1-9(2,6-12-3)8-10-5-4-7(13)11-8/h4-5H,6H2,1-3H3,(H,10,11,13)
InChIKeyMWYLLIBQDJHWJB-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.06
Rot. Bonds3

About 2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione

2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione (PubChem CID 127007790) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione
PubChem CID127007790
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione
SMILESCOCC(C)(C)c1nccc(=S)[nH]1
InChIInChI=1S/C9H14N2OS/c1-9(2,6-12-3)8-10-5-4-7(13)11-8/h4-5H,6H2,1-3H3,(H,10,11,13)
InChIKeyMWYLLIBQDJHWJB-UHFFFAOYSA-N
XLogP2.06
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.06
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-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione (CID 127007790) is 2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione is COCC(C)(C)c1nccc(=S)[nH]1.
What is the InChIKey of 2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is MWYLLIBQDJHWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-9(2,6-12-3)8-10-5-4-7(13)11-8/h4-5H,6H2,1-3H3,(H,10,11,13).
What are the key properties of 2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione?
2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 198.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-2-methylpropan-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 127007790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).