2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione

C10H16N2S2 — CID 106475673

IUPAC2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CSC(C)(C)C)[nH]1
InChIInChI=1S/C10H16N2S2/c1-7-5-9(13)12-8(11-7)6-14-10(2,3)4/h5H,6H2,1-4H3,(H,11,12,13)
InChIKeyBMSQVMCIPFNOJG-UHFFFAOYSA-N
MW228.39 g/mol
LogP3.48
Rot. Bonds2

About 2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione

2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475673) has the molecular formula C10H16N2S2 and a molecular weight of 228.39 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475673
Molecular FormulaC10H16N2S2
Molecular Weight228.39 g/mol
Exact Mass228.08
IUPAC Name2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CSC(C)(C)C)[nH]1
InChIInChI=1S/C10H16N2S2/c1-7-5-9(13)12-8(11-7)6-14-10(2,3)4/h5H,6H2,1-4H3,(H,11,12,13)
InChIKeyBMSQVMCIPFNOJG-UHFFFAOYSA-N
XLogP3.48
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.39
LogP ≤ 53.48
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

N-[(Z)-but-2-en-2-yl]-2,5-dimethylidenethiomorpholin-3-imine
CID 169827253
2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475161
2-(tert-butylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475162
2-(2-methylpropylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475247
6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475284
2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475285
2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475286
6-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475416
2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475417
2-(2-methylpropylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475502
2-(methylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475525
6-propan-2-yl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475534

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione (CID 106475673) is 2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(CSC(C)(C)C)[nH]1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is BMSQVMCIPFNOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S2/c1-7-5-9(13)12-8(11-7)6-14-10(2,3)4/h5H,6H2,1-4H3,(H,11,12,13).
What are the key properties of 2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 228.39 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).