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

C12H17BrN2OS2 — CID 106480520

IUPAC5-bromo-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CSC2CCCC2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2OS2/c1-16-6-9-11(13)12(17)15-10(14-9)7-18-8-4-2-3-5-8/h8H,2-7H2,1H3,(H,14,15,17)
InChIKeyBPHCJPKJAWMYOJ-UHFFFAOYSA-N
MW349.32 g/mol
LogP4.22
Rot. Bonds5

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

5-bromo-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480520) has the molecular formula C12H17BrN2OS2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 5-bromo-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480520
Molecular FormulaC12H17BrN2OS2
Molecular Weight349.32 g/mol
Exact Mass348.00
IUPAC Name5-bromo-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CSC2CCCC2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2OS2/c1-16-6-9-11(13)12(17)15-10(14-9)7-18-8-4-2-3-5-8/h8H,2-7H2,1H3,(H,14,15,17)
InChIKeyBPHCJPKJAWMYOJ-UHFFFAOYSA-N
XLogP4.22
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 54.22
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-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480520) is 5-bromo-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(CSC2CCCC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is BPHCJPKJAWMYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS2/c1-16-6-9-11(13)12(17)15-10(14-9)7-18-8-4-2-3-5-8/h8H,2-7H2,1H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 349.32 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).