2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione

C9H14N2S — CID 106475744

IUPAC2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione
SMILESCCC(C)c1nc(=S)cc(C)[nH]1
InChIInChI=1S/C9H14N2S/c1-4-6(2)9-10-7(3)5-8(12)11-9/h5-6H,4H2,1-3H3,(H,10,11,12)
InChIKeySGJRJKQRCKEGJM-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.96
Rot. Bonds2

About 2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione

2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475744) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475744
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione
SMILESCCC(C)c1nc(=S)cc(C)[nH]1
InChIInChI=1S/C9H14N2S/c1-4-6(2)9-10-7(3)5-8(12)11-9/h5-6H,4H2,1-3H3,(H,10,11,12)
InChIKeySGJRJKQRCKEGJM-UHFFFAOYSA-N
XLogP2.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.96
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-butan-2-yl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione (CID 106475744) is 2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione is CCC(C)c1nc(=S)cc(C)[nH]1.
What is the InChIKey of 2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is SGJRJKQRCKEGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-4-6(2)9-10-7(3)5-8(12)11-9/h5-6H,4H2,1-3H3,(H,10,11,12).
What are the key properties of 2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione?
2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 182.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).