2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione

C13H20N2S — CID 106476765

IUPAC2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCC1CCC(c2nc(=S)c(C)c(C)[nH]2)C1
InChIInChI=1S/C13H20N2S/c1-4-10-5-6-11(7-10)12-14-9(3)8(2)13(16)15-12/h10-11H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyKVROLIWAOZMGRL-UHFFFAOYSA-N
MW236.38 g/mol
LogP4.05
Rot. Bonds2

About 2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione

2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476765) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476765
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCC1CCC(c2nc(=S)c(C)c(C)[nH]2)C1
InChIInChI=1S/C13H20N2S/c1-4-10-5-6-11(7-10)12-14-9(3)8(2)13(16)15-12/h10-11H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyKVROLIWAOZMGRL-UHFFFAOYSA-N
XLogP4.05
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475492
2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione
CID 106475552
6-methyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
CID 106475670
2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475743
6-tert-butyl-2-(3-ethylcyclopentyl)-1H-pyrimidine-4-thione
CID 106475998
6-ethyl-2-(3-ethylcyclopentyl)-1H-pyrimidine-4-thione
CID 106476242
2-cyclopentyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476576
5,6-dimethyl-2-(4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476581
2-(4-ethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476586
2-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476587
2-(2-bicyclo[2.2.1]heptanyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476595
5,6-dimethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
CID 106476607

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476765) is 2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione is CCC1CCC(c2nc(=S)c(C)c(C)[nH]2)C1.
What is the InChIKey of 2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is KVROLIWAOZMGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-4-10-5-6-11(7-10)12-14-9(3)8(2)13(16)15-12/h10-11H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 236.38 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).