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

C10H13BrN2OS3 — CID 106480752

IUPAC5-bromo-2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CSCCS2)nc(=S)c1Br
InChIInChI=1S/C10H13BrN2OS3/c1-14-4-6-8(11)10(15)13-9(12-6)7-5-16-2-3-17-7/h7H,2-5H2,1H3,(H,12,13,15)
InChIKeyPDDVSQRQJIAFGI-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.57
Rot. Bonds3

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

5-bromo-2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480752) has the molecular formula C10H13BrN2OS3 and a molecular weight of 353.33 g/mol. Its IUPAC name is 5-bromo-2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480752
Molecular FormulaC10H13BrN2OS3
Molecular Weight353.33 g/mol
Exact Mass351.94
IUPAC Name5-bromo-2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CSCCS2)nc(=S)c1Br
InChIInChI=1S/C10H13BrN2OS3/c1-14-4-6-8(11)10(15)13-9(12-6)7-5-16-2-3-17-7/h7H,2-5H2,1H3,(H,12,13,15)
InChIKeyPDDVSQRQJIAFGI-UHFFFAOYSA-N
XLogP3.57
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480752) is 5-bromo-2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(C2CSCCS2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is PDDVSQRQJIAFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS3/c1-14-4-6-8(11)10(15)13-9(12-6)7-5-16-2-3-17-7/h7H,2-5H2,1H3,(H,12,13,15).
What are the key properties of 5-bromo-2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 353.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).