2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione

C9H14N2OS — CID 106476455

IUPAC2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione
SMILESCCC(C)(OC)c1nccc(=S)[nH]1
InChIInChI=1S/C9H14N2OS/c1-4-9(2,12-3)8-10-6-5-7(13)11-8/h5-6H,4H2,1-3H3,(H,10,11,13)
InChIKeyCDFKKWMMBOQSBA-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.41
Rot. Bonds3

About 2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione

2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106476455) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione
PubChem CID106476455
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione
SMILESCCC(C)(OC)c1nccc(=S)[nH]1
InChIInChI=1S/C9H14N2OS/c1-4-9(2,12-3)8-10-6-5-7(13)11-8/h5-6H,4H2,1-3H3,(H,10,11,13)
InChIKeyCDFKKWMMBOQSBA-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-propan-2-yloxypropan-2-yl)-1H-pyrimidine-6-thione
CID 130991755
5-(aminomethyl)-2-(2-methoxybutan-2-yl)-1H-pyrimidin-6-one
CID 116782622
2-(3-methoxypentan-3-yl)-1H-pyrimidin-6-one
CID 116744920
2-(1-methoxypropyl)-1H-pyrimidine-6-thione
CID 106476491
2-[(2R)-2-aminobutan-2-yl]-1H-pyrimidin-6-one
CID 95380525
5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480645
5-[(cyclopropylamino)methyl]-2-(2-methoxybutan-2-yl)-1H-pyrimidin-6-one
CID 114206324
2-butan-2-yl-1H-pyrimidine-6-thione
CID 106476513
2-[(2S)-2-methoxybutan-2-yl]pyrazine
CID 97049922
2-(2-methoxybutan-2-yl)-5-methyl-1,3-thiazole
CID 116782788
5-iodo-2-(2-methoxybutan-2-yl)-4-methyl-1H-pyrimidin-6-one
CID 136963868
2-(dimethylamino)-1H-pyrimidine-6-thione
CID 64829651

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione (CID 106476455) is 2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione is CCC(C)(OC)c1nccc(=S)[nH]1.
What is the InChIKey of 2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is CDFKKWMMBOQSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-4-9(2,12-3)8-10-6-5-7(13)11-8/h5-6H,4H2,1-3H3,(H,10,11,13).
What are the key properties of 2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione?
2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 198.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).