5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C12H17BrN2OS3 — CID 106480523

IUPAC5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C12H17BrN2OS3/c1-3-8-10(19-5-4-18-8)11-14-7(6-16-2)9(13)12(17)15-11/h8,10H,3-6H2,1-2H3,(H,14,15,17)
InChIKeyHZYIHMOJHKFZRV-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.35
Rot. Bonds4

About 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480523) has the molecular formula C12H17BrN2OS3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480523
Molecular FormulaC12H17BrN2OS3
Molecular Weight381.39 g/mol
Exact Mass379.97
IUPAC Name5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C12H17BrN2OS3/c1-3-8-10(19-5-4-18-8)11-14-7(6-16-2)9(13)12(17)15-11/h8,10H,3-6H2,1-2H3,(H,14,15,17)
InChIKeyHZYIHMOJHKFZRV-UHFFFAOYSA-N
XLogP4.35
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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'}

Analyze 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480523) is 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCC1SCCSC1c1nc(=S)c(Br)c(COC)[nH]1.
What is the InChIKey of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is HZYIHMOJHKFZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS3/c1-3-8-10(19-5-4-18-8)11-14-7(6-16-2)9(13)12(17)15-11/h8,10H,3-6H2,1-2H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 381.39 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).