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

C13H19BrN2S3 — CID 106479246

IUPAC5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2SCCSC2CC)nc(=S)c1Br
InChIInChI=1S/C13H19BrN2S3/c1-3-5-8-10(14)13(17)16-12(15-8)11-9(4-2)18-6-7-19-11/h9,11H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyVGRVJSBYCWPTLU-UHFFFAOYSA-N
MW379.41 g/mol
LogP5.15
Rot. Bonds4

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

5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479246) has the molecular formula C13H19BrN2S3 and a molecular weight of 379.41 g/mol. Its IUPAC name is 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479246
Molecular FormulaC13H19BrN2S3
Molecular Weight379.41 g/mol
Exact Mass377.99
IUPAC Name5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2SCCSC2CC)nc(=S)c1Br
InChIInChI=1S/C13H19BrN2S3/c1-3-5-8-10(14)13(17)16-12(15-8)11-9(4-2)18-6-7-19-11/h9,11H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyVGRVJSBYCWPTLU-UHFFFAOYSA-N
XLogP5.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.41
LogP ≤ 55.15
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)-6-propyl-1H-pyrimidine-4-thione
CID 106475059
6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475134
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475183
2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475290
6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475820
6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476069
6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476149
5-ethyl-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476835
5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476917
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-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477094

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione (CID 106479246) is 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(C2SCCSC2CC)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is VGRVJSBYCWPTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S3/c1-3-5-8-10(14)13(17)16-12(15-8)11-9(4-2)18-6-7-19-11/h9,11H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 379.41 g/mol, XLogP of 5.15, 4 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)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).