6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione

C10H16N2OS2 — CID 106477694

IUPAC6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(CSC(C)C)[nH]1
InChIInChI=1S/C10H16N2OS2/c1-7(2)15-6-9-11-8(5-13-3)4-10(14)12-9/h4,7H,5-6H2,1-3H3,(H,11,12,14)
InChIKeyMQYZYLORXCPUPU-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.93
Rot. Bonds5

About 6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione

6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106477694) has the molecular formula C10H16N2OS2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106477694
Molecular FormulaC10H16N2OS2
Molecular Weight244.38 g/mol
Exact Mass244.07
IUPAC Name6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(CSC(C)C)[nH]1
InChIInChI=1S/C10H16N2OS2/c1-7(2)15-6-9-11-8(5-13-3)4-10(14)12-9/h4,7H,5-6H2,1-3H3,(H,11,12,14)
InChIKeyMQYZYLORXCPUPU-UHFFFAOYSA-N
XLogP2.93
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106477694) is 6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(CSC(C)C)[nH]1.
What is the InChIKey of 6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is MQYZYLORXCPUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS2/c1-7(2)15-6-9-11-8(5-13-3)4-10(14)12-9/h4,7H,5-6H2,1-3H3,(H,11,12,14).
What are the key properties of 6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 244.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).