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

C13H19BrN2S3 — CID 106479512

IUPAC5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCC1SCCSC1c1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C13H19BrN2S3/c1-7-9(19-6-5-18-7)11-15-10(13(2,3)4)8(14)12(17)16-11/h7,9H,5-6H2,1-4H3,(H,15,16,17)
InChIKeySTMTWSSYYFFUMW-UHFFFAOYSA-N
MW379.41 g/mol
LogP5.11
Rot. Bonds1

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

5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106479512) has the molecular formula C13H19BrN2S3 and a molecular weight of 379.41 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106479512
Molecular FormulaC13H19BrN2S3
Molecular Weight379.41 g/mol
Exact Mass377.99
IUPAC Name5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCC1SCCSC1c1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C13H19BrN2S3/c1-7-9(19-6-5-18-7)11-15-10(13(2,3)4)8(14)12(17)16-11/h7,9H,5-6H2,1-4H3,(H,15,16,17)
InChIKeySTMTWSSYYFFUMW-UHFFFAOYSA-N
XLogP5.11
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.41
LogP ≤ 55.11
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-propan-2-yl-1H-pyrimidine-4-thione
CID 106475316
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-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475895
6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475943
6-ethyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476068
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-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477847
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-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (CID 106479512) is 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is CC1SCCSC1c1nc(=S)c(Br)c(C(C)(C)C)[nH]1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is STMTWSSYYFFUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S3/c1-7-9(19-6-5-18-7)11-15-10(13(2,3)4)8(14)12(17)16-11/h7,9H,5-6H2,1-4H3,(H,15,16,17).
What are the key properties of 5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 379.41 g/mol, XLogP of 5.11, 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-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).