2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C18H22N2S — CID 106475499

IUPAC2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C2(c3ccccc3)CCCC2)[nH]1
InChIInChI=1S/C18H22N2S/c1-13(2)15-12-16(21)20-17(19-15)18(10-6-7-11-18)14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,19,20,21)
InChIKeyYCSIMGUIGIAGTO-UHFFFAOYSA-N
MW298.46 g/mol
LogP5.12
Rot. Bonds3

About 2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475499) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475499
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C2(c3ccccc3)CCCC2)[nH]1
InChIInChI=1S/C18H22N2S/c1-13(2)15-12-16(21)20-17(19-15)18(10-6-7-11-18)14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,19,20,21)
InChIKeyYCSIMGUIGIAGTO-UHFFFAOYSA-N
XLogP5.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475499) is 2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(C2(c3ccccc3)CCCC2)[nH]1.
What is the InChIKey of 2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is YCSIMGUIGIAGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-13(2)15-12-16(21)20-17(19-15)18(10-6-7-11-18)14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 298.46 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).