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

C10H13BrN2S3 — CID 106480779

IUPAC5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
SMILESCCC1SCCSC1c1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C10H13BrN2S3/c1-2-7-8(16-4-3-15-7)9-12-5-6(11)10(14)13-9/h5,7-8H,2-4H2,1H3,(H,12,13,14)
InChIKeyUPZVKOWWEVNTLG-UHFFFAOYSA-N
MW337.33 g/mol
LogP4.20
Rot. Bonds2

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

5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione (PubChem CID 106480779) has the molecular formula C10H13BrN2S3 and a molecular weight of 337.33 g/mol. Its IUPAC name is 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
PubChem CID106480779
Molecular FormulaC10H13BrN2S3
Molecular Weight337.33 g/mol
Exact Mass335.94
IUPAC Name5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
SMILESCCC1SCCSC1c1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C10H13BrN2S3/c1-2-7-8(16-4-3-15-7)9-12-5-6(11)10(14)13-9/h5,7-8H,2-4H2,1H3,(H,12,13,14)
InChIKeyUPZVKOWWEVNTLG-UHFFFAOYSA-N
XLogP4.20
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476315
2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106476316
2-(thian-2-yl)-1H-pyrimidine-6-thione
CID 106476404
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106478990
5-bromo-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106479070
5-bromo-2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106480776
5-bromo-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione
CID 106480778
5-bromo-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-6-thione
CID 106480787
5-bromo-2-(thian-2-yl)-1H-pyrimidine-6-thione
CID 106480865
5-bromo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106480896
5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106480897
5-bromo-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106480899

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione (CID 106480779) is 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione is CCC1SCCSC1c1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is UPZVKOWWEVNTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S3/c1-2-7-8(16-4-3-15-7)9-12-5-6(11)10(14)13-9/h5,7-8H,2-4H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione?
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 337.33 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).