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

C10H15BrN2OS2 — CID 106480624

IUPAC5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CSC(C)C)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2OS2/c1-6(2)16-5-8-12-7(4-14-3)9(11)10(15)13-8/h6H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyCPMGEFRSELKTIO-UHFFFAOYSA-N
MW323.28 g/mol
LogP3.69
Rot. Bonds5

About 5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione

5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106480624) has the molecular formula C10H15BrN2OS2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106480624
Molecular FormulaC10H15BrN2OS2
Molecular Weight323.28 g/mol
Exact Mass321.98
IUPAC Name5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CSC(C)C)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2OS2/c1-6(2)16-5-8-12-7(4-14-3)9(11)10(15)13-8/h6H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyCPMGEFRSELKTIO-UHFFFAOYSA-N
XLogP3.69
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 53.69
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 5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106480624) is 5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(CSC(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is CPMGEFRSELKTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2OS2/c1-6(2)16-5-8-12-7(4-14-3)9(11)10(15)13-8/h6H,4-5H2,1-3H3,(H,12,13,15).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 323.28 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).