6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione

C11H18N2S2 — CID 106475284

IUPAC6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCCSCc1nc(=S)cc(CCC)[nH]1
InChIInChI=1S/C11H18N2S2/c1-3-5-9-7-11(14)13-10(12-9)8-15-6-4-2/h7H,3-6,8H2,1-2H3,(H,12,13,14)
InChIKeyFGPQZWORDDFNBZ-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.73
Rot. Bonds6

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

6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106475284) has the molecular formula C11H18N2S2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106475284
Molecular FormulaC11H18N2S2
Molecular Weight242.41 g/mol
Exact Mass242.09
IUPAC Name6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCCSCc1nc(=S)cc(CCC)[nH]1
InChIInChI=1S/C11H18N2S2/c1-3-5-9-7-11(14)13-10(12-9)8-15-6-4-2/h7H,3-6,8H2,1-2H3,(H,12,13,14)
InChIKeyFGPQZWORDDFNBZ-UHFFFAOYSA-N
XLogP3.73
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.73
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-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106475284) is 6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione is CCCSCc1nc(=S)cc(CCC)[nH]1.
What is the InChIKey of 6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is FGPQZWORDDFNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S2/c1-3-5-9-7-11(14)13-10(12-9)8-15-6-4-2/h7H,3-6,8H2,1-2H3,(H,12,13,14).
What are the key properties of 6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione?
6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 242.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).