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

C13H17BrN2S3 — CID 106480267

IUPAC5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C13H17BrN2S3/c1-2-8-11(19-6-5-18-8)12-15-10(7-3-4-7)9(14)13(17)16-12/h7-8,11H,2-6H2,1H3,(H,15,16,17)
InChIKeyHYRYWKPIWJHCJN-UHFFFAOYSA-N
MW377.40 g/mol
LogP5.08
Rot. Bonds3

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

5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106480267) has the molecular formula C13H17BrN2S3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106480267
Molecular FormulaC13H17BrN2S3
Molecular Weight377.40 g/mol
Exact Mass375.97
IUPAC Name5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C13H17BrN2S3/c1-2-8-11(19-6-5-18-8)12-15-10(7-3-4-7)9(14)13(17)16-12/h7-8,11H,2-6H2,1H3,(H,15,16,17)
InChIKeyHYRYWKPIWJHCJN-UHFFFAOYSA-N
XLogP5.08
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476917
2-(5,6-Dimethyl-1,4-dithian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477468
2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477847
6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106477922
6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-5-methyl-1H-pyrimidine-4-thione
CID 106478098
6-ethyl-5-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106478174
6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106478350
6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106478351
6-cyclopropyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106478428
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106478990
5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479245
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479246

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (CID 106480267) is 5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is CCC1SCCSC1c1nc(=S)c(Br)c(C2CC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is HYRYWKPIWJHCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S3/c1-2-8-11(19-6-5-18-8)12-15-10(7-3-4-7)9(14)13(17)16-12/h7-8,11H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 377.40 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).