2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione

C14H22N2S2 — CID 106481280

IUPAC2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(CSC2CCCC2)[nH]1
InChIInChI=1S/C14H22N2S2/c1-10(2)7-11-8-14(17)16-13(15-11)9-18-12-5-3-4-6-12/h8,10,12H,3-7,9H2,1-2H3,(H,15,16,17)
InChIKeyJSKIMQNGTFQVJV-UHFFFAOYSA-N
MW282.48 g/mol
LogP4.51
Rot. Bonds5

About 2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione

2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481280) has the molecular formula C14H22N2S2 and a molecular weight of 282.48 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481280
Molecular FormulaC14H22N2S2
Molecular Weight282.48 g/mol
Exact Mass282.12
IUPAC Name2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(CSC2CCCC2)[nH]1
InChIInChI=1S/C14H22N2S2/c1-10(2)7-11-8-14(17)16-13(15-11)9-18-12-5-3-4-6-12/h8,10,12H,3-7,9H2,1-2H3,(H,15,16,17)
InChIKeyJSKIMQNGTFQVJV-UHFFFAOYSA-N
XLogP4.51
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 54.51
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 2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481280) is 2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1cc(=S)nc(CSC2CCCC2)[nH]1.
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is JSKIMQNGTFQVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S2/c1-10(2)7-11-8-14(17)16-13(15-11)9-18-12-5-3-4-6-12/h8,10,12H,3-7,9H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 282.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).