2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione

C14H22N2OS — CID 106475218

IUPAC2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2(OCC)CCCC2)[nH]1
InChIInChI=1S/C14H22N2OS/c1-3-7-11-10-12(18)16-13(15-11)14(17-4-2)8-5-6-9-14/h10H,3-9H2,1-2H3,(H,15,16,18)
InChIKeyNIZNACQRZVKFFM-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.90
Rot. Bonds5

About 2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione

2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475218) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475218
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2(OCC)CCCC2)[nH]1
InChIInChI=1S/C14H22N2OS/c1-3-7-11-10-12(18)16-13(15-11)14(17-4-2)8-5-6-9-14/h10H,3-9H2,1-2H3,(H,15,16,18)
InChIKeyNIZNACQRZVKFFM-UHFFFAOYSA-N
XLogP3.90
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.90
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-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione (CID 106475218) is 2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C2(OCC)CCCC2)[nH]1.
What is the InChIKey of 2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is NIZNACQRZVKFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-3-7-11-10-12(18)16-13(15-11)14(17-4-2)8-5-6-9-14/h10H,3-9H2,1-2H3,(H,15,16,18).
What are the key properties of 2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione?
2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 266.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).