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

C13H17BrN2S3 — CID 106480395

IUPAC5-bromo-6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCC1SCC(c2nc(=S)c(Br)c(C3CC3)[nH]2)SC1C
InChIInChI=1S/C13H17BrN2S3/c1-6-7(2)19-9(5-18-6)12-15-11(8-3-4-8)10(14)13(17)16-12/h6-9H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyKZFXJMBCFNKEAR-UHFFFAOYSA-N
MW377.40 g/mol
LogP5.08
Rot. Bonds2

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

5-bromo-6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106480395) has the molecular formula C13H17BrN2S3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106480395
Molecular FormulaC13H17BrN2S3
Molecular Weight377.40 g/mol
Exact Mass375.97
IUPAC Name5-bromo-6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCC1SCC(c2nc(=S)c(Br)c(C3CC3)[nH]2)SC1C
InChIInChI=1S/C13H17BrN2S3/c1-6-7(2)19-9(5-18-6)12-15-11(8-3-4-8)10(14)13(17)16-12/h6-9H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyKZFXJMBCFNKEAR-UHFFFAOYSA-N
XLogP5.08
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione with MolForge

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Related Compounds

5-ethyl-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476835
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476963
2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106477066
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477972
2-(1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106478075
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478223
2-(1,4-dithian-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478325
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-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106478579
5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106478989
5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479245

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (CID 106480395) is 5-bromo-6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is CC1SCC(c2nc(=S)c(Br)c(C3CC3)[nH]2)SC1C.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is KZFXJMBCFNKEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S3/c1-6-7(2)19-9(5-18-6)12-15-11(8-3-4-8)10(14)13(17)16-12/h6-9H,3-5H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 377.40 g/mol, XLogP of 5.08, 2 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-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).