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

C15H24N2S2 — CID 106475924

IUPAC6-tert-butyl-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CSC2CCCCC2)[nH]1
InChIInChI=1S/C15H24N2S2/c1-15(2,3)12-9-14(18)17-13(16-12)10-19-11-7-5-4-6-8-11/h9,11H,4-8,10H2,1-3H3,(H,16,17,18)
InChIKeyYRBUKYYSVFGTKP-UHFFFAOYSA-N
MW296.50 g/mol
LogP5.00
Rot. Bonds3

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

6-tert-butyl-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106475924) has the molecular formula C15H24N2S2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106475924
Molecular FormulaC15H24N2S2
Molecular Weight296.50 g/mol
Exact Mass296.14
IUPAC Name6-tert-butyl-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CSC2CCCCC2)[nH]1
InChIInChI=1S/C15H24N2S2/c1-15(2,3)12-9-14(18)17-13(16-12)10-19-11-7-5-4-6-8-11/h9,11H,4-8,10H2,1-3H3,(H,16,17,18)
InChIKeyYRBUKYYSVFGTKP-UHFFFAOYSA-N
XLogP5.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.00
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-(cyclohexylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106475924) is 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(CSC2CCCCC2)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is YRBUKYYSVFGTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S2/c1-15(2,3)12-9-14(18)17-13(16-12)10-19-11-7-5-4-6-8-11/h9,11H,4-8,10H2,1-3H3,(H,16,17,18).
What are the key properties of 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 296.50 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(cyclohexylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).