5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione

C9H13BrN2S2 — CID 106480897

IUPAC5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESCC(C)(C)SCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C9H13BrN2S2/c1-9(2,3)14-5-7-11-4-6(10)8(13)12-7/h4H,5H2,1-3H3,(H,11,12,13)
InChIKeyCVTZEVNABYYCKE-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.93
Rot. Bonds2

About 5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione

5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione (PubChem CID 106480897) has the molecular formula C9H13BrN2S2 and a molecular weight of 293.26 g/mol. Its IUPAC name is 5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione
PubChem CID106480897
Molecular FormulaC9H13BrN2S2
Molecular Weight293.26 g/mol
Exact Mass291.97
IUPAC Name5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESCC(C)(C)SCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C9H13BrN2S2/c1-9(2,3)14-5-7-11-4-6(10)8(13)12-7/h4H,5H2,1-3H3,(H,11,12,13)
InChIKeyCVTZEVNABYYCKE-UHFFFAOYSA-N
XLogP3.93
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione (CID 106480897) is 5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione is CC(C)(C)SCc1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione?
The InChIKey is CVTZEVNABYYCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S2/c1-9(2,3)14-5-7-11-4-6(10)8(13)12-7/h4H,5H2,1-3H3,(H,11,12,13).
What are the key properties of 5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione?
5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione has a molecular weight of 293.26 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).