6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione

C13H22N2S2 — CID 106476006

IUPAC6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCC(C)CSCc1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C13H22N2S2/c1-9(2)7-17-8-11-14-10(13(3,4)5)6-12(16)15-11/h6,9H,7-8H2,1-5H3,(H,14,15,16)
InChIKeyYNFFMDFVUSNNJU-UHFFFAOYSA-N
MW270.47 g/mol
LogP4.33
Rot. Bonds4

About 6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106476006) has the molecular formula C13H22N2S2 and a molecular weight of 270.47 g/mol. Its IUPAC name is 6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106476006
Molecular FormulaC13H22N2S2
Molecular Weight270.47 g/mol
Exact Mass270.12
IUPAC Name6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCC(C)CSCc1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C13H22N2S2/c1-9(2)7-17-8-11-14-10(13(3,4)5)6-12(16)15-11/h6,9H,7-8H2,1-5H3,(H,14,15,16)
InChIKeyYNFFMDFVUSNNJU-UHFFFAOYSA-N
XLogP4.33
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.47
LogP ≤ 54.33
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 6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106476006) is 6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione is CC(C)CSCc1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is YNFFMDFVUSNNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S2/c1-9(2)7-17-8-11-14-10(13(3,4)5)6-12(16)15-11/h6,9H,7-8H2,1-5H3,(H,14,15,16).
What are the key properties of 6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 270.47 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).