6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione

C14H22N2S — CID 106475920

IUPAC6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)cc(C(C)(C)C)[nH]2)C1
InChIInChI=1S/C14H22N2S/c1-9-5-6-10(7-9)13-15-11(14(2,3)4)8-12(17)16-13/h8-10H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyAOWRJSOUSJMKTM-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.34
Rot. Bonds1

About 6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione (PubChem CID 106475920) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
PubChem CID106475920
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)cc(C(C)(C)C)[nH]2)C1
InChIInChI=1S/C14H22N2S/c1-9-5-6-10(7-9)13-15-11(14(2,3)4)8-12(17)16-13/h8-10H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyAOWRJSOUSJMKTM-UHFFFAOYSA-N
XLogP4.34
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.34
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

6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106481857
6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839854
2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 114217015
2-cyclopentyl-6-propyl-1H-pyrimidine-4-thione
CID 106475044
2-(4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475050
2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475073
2-cyclohexyl-6-propyl-1H-pyrimidine-4-thione
CID 106475149
2-(3-methylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475159
2-cyclopentyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475301
2-(4-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475306
2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475329
2-(cyclopropylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475340

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione (CID 106475920) is 6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione is CC1CCC(c2nc(=S)cc(C(C)(C)C)[nH]2)C1.
What is the InChIKey of 6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione?
The InChIKey is AOWRJSOUSJMKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-9-5-6-10(7-9)13-15-11(14(2,3)4)8-12(17)16-13/h8-10H,5-7H2,1-4H3,(H,15,16,17).
What are the key properties of 6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione has a molecular weight of 250.41 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).