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

C14H21BrN2S3 — CID 106479633

IUPAC5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCC1SCC(c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)SC1C
InChIInChI=1S/C14H21BrN2S3/c1-7-8(2)20-9(6-19-7)12-16-11(14(3,4)5)10(15)13(18)17-12/h7-9H,6H2,1-5H3,(H,16,17,18)
InChIKeyGDYDWZACCXTVRI-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.50
Rot. Bonds1

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

5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106479633) has the molecular formula C14H21BrN2S3 and a molecular weight of 393.44 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106479633
Molecular FormulaC14H21BrN2S3
Molecular Weight393.44 g/mol
Exact Mass392.01
IUPAC Name5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCC1SCC(c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)SC1C
InChIInChI=1S/C14H21BrN2S3/c1-7-8(2)20-9(6-19-7)12-16-11(14(3,4)5)10(15)13(18)17-12/h7-9H,6H2,1-5H3,(H,16,17,18)
InChIKeyGDYDWZACCXTVRI-UHFFFAOYSA-N
XLogP5.50
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
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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Related Compounds

2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475540
6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475819
6-tert-butyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475820
6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475943
6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476041
2-(butan-2-ylsulfanylmethyl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 106476042
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476192
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-(5,6-dimethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477972

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (CID 106479633) is 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is CC1SCC(c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)SC1C.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is GDYDWZACCXTVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S3/c1-7-8(2)20-9(6-19-7)12-16-11(14(3,4)5)10(15)13(18)17-12/h7-9H,6H2,1-5H3,(H,16,17,18).
What are the key properties of 5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 393.44 g/mol, XLogP of 5.50, 1 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-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).