5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C12H17BrN2OS3 — CID 106480647

IUPAC5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CSC(C)C(C)S2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2OS3/c1-6-7(2)19-9(5-18-6)11-14-8(4-16-3)10(13)12(17)15-11/h6-7,9H,4-5H2,1-3H3,(H,14,15,17)
InChIKeyVNBPSXYSNCVYBE-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.35
Rot. Bonds3

About 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480647) has the molecular formula C12H17BrN2OS3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480647
Molecular FormulaC12H17BrN2OS3
Molecular Weight381.39 g/mol
Exact Mass379.97
IUPAC Name5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CSC(C)C(C)S2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2OS3/c1-6-7(2)19-9(5-18-6)11-14-8(4-16-3)10(13)12(17)15-11/h6-7,9H,4-5H2,1-3H3,(H,14,15,17)
InChIKeyVNBPSXYSNCVYBE-UHFFFAOYSA-N
XLogP4.35
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477597
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477717
2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477818
5-bromo-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106479185
5-bromo-2-(cyclopentylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480520
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480523
5-bromo-6-(methoxymethyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106480531
5-bromo-6-(methoxymethyl)-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106480598
5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106480604
5-bromo-6-(methoxymethyl)-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106480624
5-bromo-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480625
5-bromo-2-(cyclohexylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480627

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480647) is 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(C2CSC(C)C(C)S2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is VNBPSXYSNCVYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS3/c1-6-7(2)19-9(5-18-6)11-14-8(4-16-3)10(13)12(17)15-11/h6-7,9H,4-5H2,1-3H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 381.39 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).