5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C12H19BrN2S2 — CID 106480116

IUPAC5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(CSC(C)(C)C)nc(=S)c1Br
InChIInChI=1S/C12H19BrN2S2/c1-7(2)10-9(13)11(16)15-8(14-10)6-17-12(3,4)5/h7H,6H2,1-5H3,(H,14,15,16)
InChIKeyVRKAZWFLNXNIIQ-UHFFFAOYSA-N
MW335.34 g/mol
LogP5.06
Rot. Bonds3

About 5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480116) has the molecular formula C12H19BrN2S2 and a molecular weight of 335.34 g/mol. Its IUPAC name is 5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480116
Molecular FormulaC12H19BrN2S2
Molecular Weight335.34 g/mol
Exact Mass334.02
IUPAC Name5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(CSC(C)(C)C)nc(=S)c1Br
InChIInChI=1S/C12H19BrN2S2/c1-7(2)10-9(13)11(16)15-8(14-10)6-17-12(3,4)5/h7H,6H2,1-5H3,(H,14,15,16)
InChIKeyVRKAZWFLNXNIIQ-UHFFFAOYSA-N
XLogP5.06
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.34
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479101
5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480009
5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480222
5-bromo-2-(5-bromothiophen-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480237
5-bromo-2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480032
5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480071
5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480128
5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480124
5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479481
5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480138
5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106478948
5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66300696

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480116) is 5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]c(CSC(C)(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is VRKAZWFLNXNIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S2/c1-7(2)10-9(13)11(16)15-8(14-10)6-17-12(3,4)5/h7H,6H2,1-5H3,(H,14,15,16).
What are the key properties of 5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 335.34 g/mol, XLogP of 5.06, 3 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)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).