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

C14H21BrN2S3 — CID 106479513

IUPAC5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C14H21BrN2S3/c1-5-8-10(20-7-6-19-8)12-16-11(14(2,3)4)9(15)13(18)17-12/h8,10H,5-7H2,1-4H3,(H,16,17,18)
InChIKeyXNTNPGRIMVUHFH-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.50
Rot. Bonds2

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

5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106479513) has the molecular formula C14H21BrN2S3 and a molecular weight of 393.44 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106479513
Molecular FormulaC14H21BrN2S3
Molecular Weight393.44 g/mol
Exact Mass392.01
IUPAC Name5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCCC1SCCSC1c1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C14H21BrN2S3/c1-5-8-10(20-7-6-19-8)12-16-11(14(2,3)4)9(15)13(18)17-12/h8,10H,5-7H2,1-4H3,(H,16,17,18)
InChIKeyXNTNPGRIMVUHFH-UHFFFAOYSA-N
XLogP5.50
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (CID 106479513) is 5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is CCC1SCCSC1c1nc(=S)c(Br)c(C(C)(C)C)[nH]1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is XNTNPGRIMVUHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S3/c1-5-8-10(20-7-6-19-8)12-16-11(14(2,3)4)9(15)13(18)17-12/h8,10H,5-7H2,1-4H3,(H,16,17,18).
What are the key properties of 5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 393.44 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).