2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione

C13H18N4S2 — CID 106716325

IUPAC2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCCC(C)SCc1nc(=S)cc(-c2cnn(C)c2)[nH]1
InChIInChI=1S/C13H18N4S2/c1-4-9(2)19-8-12-15-11(5-13(18)16-12)10-6-14-17(3)7-10/h5-7,9H,4,8H2,1-3H3,(H,15,16,18)
InChIKeySAZRAUMDKNLTOD-UHFFFAOYSA-N
MW294.45 g/mol
LogP3.57
Rot. Bonds5

About 2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione

2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione (PubChem CID 106716325) has the molecular formula C13H18N4S2 and a molecular weight of 294.45 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
PubChem CID106716325
Molecular FormulaC13H18N4S2
Molecular Weight294.45 g/mol
Exact Mass294.10
IUPAC Name2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCCC(C)SCc1nc(=S)cc(-c2cnn(C)c2)[nH]1
InChIInChI=1S/C13H18N4S2/c1-4-9(2)19-8-12-15-11(5-13(18)16-12)10-6-14-17(3)7-10/h5-7,9H,4,8H2,1-3H3,(H,15,16,18)
InChIKeySAZRAUMDKNLTOD-UHFFFAOYSA-N
XLogP3.57
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione (CID 106716325) is 2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione is CCC(C)SCc1nc(=S)cc(-c2cnn(C)c2)[nH]1.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is SAZRAUMDKNLTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S2/c1-4-9(2)19-8-12-15-11(5-13(18)16-12)10-6-14-17(3)7-10/h5-7,9H,4,8H2,1-3H3,(H,15,16,18).
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 294.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106716325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).