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

C13H19BrN2OS2 — CID 106480627

IUPAC5-bromo-2-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CSC2CCCCC2)nc(=S)c1Br
InChIInChI=1S/C13H19BrN2OS2/c1-17-7-10-12(14)13(18)16-11(15-10)8-19-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,15,16,18)
InChIKeyVGFUUFKEKZUXDW-UHFFFAOYSA-N
MW363.35 g/mol
LogP4.61
Rot. Bonds5

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

5-bromo-2-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480627) has the molecular formula C13H19BrN2OS2 and a molecular weight of 363.35 g/mol. Its IUPAC name is 5-bromo-2-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480627
Molecular FormulaC13H19BrN2OS2
Molecular Weight363.35 g/mol
Exact Mass362.01
IUPAC Name5-bromo-2-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CSC2CCCCC2)nc(=S)c1Br
InChIInChI=1S/C13H19BrN2OS2/c1-17-7-10-12(14)13(18)16-11(15-10)8-19-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,15,16,18)
InChIKeyVGFUUFKEKZUXDW-UHFFFAOYSA-N
XLogP4.61
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 54.61
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-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480627) is 5-bromo-2-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(CSC2CCCCC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is VGFUUFKEKZUXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS2/c1-17-7-10-12(14)13(18)16-11(15-10)8-19-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,15,16,18).
What are the key properties of 5-bromo-2-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 363.35 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).