2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione

C13H20N2S2 — CID 106476833

IUPAC2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CSC2CCCC2)nc1=S
InChIInChI=1S/C13H20N2S2/c1-3-11-9(2)14-12(15-13(11)16)8-17-10-6-4-5-7-10/h10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyKJDSAVODQXGBLY-UHFFFAOYSA-N
MW268.45 g/mol
LogP4.19
Rot. Bonds4

About 2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione

2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476833) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476833
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CSC2CCCC2)nc1=S
InChIInChI=1S/C13H20N2S2/c1-3-11-9(2)14-12(15-13(11)16)8-17-10-6-4-5-7-10/h10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyKJDSAVODQXGBLY-UHFFFAOYSA-N
XLogP4.19
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.19
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)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (CID 106476833) is 2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(CSC2CCCC2)nc1=S.
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is KJDSAVODQXGBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-3-11-9(2)14-12(15-13(11)16)8-17-10-6-4-5-7-10/h10H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 268.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).