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

C12H20N2S2 — CID 106476041

IUPAC6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCCSCc1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C12H20N2S2/c1-5-6-16-8-10-13-9(12(2,3)4)7-11(15)14-10/h7H,5-6,8H2,1-4H3,(H,13,14,15)
InChIKeyJSMZVHNIXQUFAF-UHFFFAOYSA-N
MW256.44 g/mol
LogP4.08
Rot. Bonds4

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

6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106476041) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106476041
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC Name6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCCSCc1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C12H20N2S2/c1-5-6-16-8-10-13-9(12(2,3)4)7-11(15)14-10/h7H,5-6,8H2,1-4H3,(H,13,14,15)
InChIKeyJSMZVHNIXQUFAF-UHFFFAOYSA-N
XLogP4.08
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106476041) is 6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione is CCCSCc1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is JSMZVHNIXQUFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2/c1-5-6-16-8-10-13-9(12(2,3)4)7-11(15)14-10/h7H,5-6,8H2,1-4H3,(H,13,14,15).
What are the key properties of 6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 256.44 g/mol, XLogP of 4.08, 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-(propylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).