2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C14H20N2OS — CID 106477503

IUPAC2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c3c([nH]2)CCC3)CCCC1
InChIInChI=1S/C14H20N2OS/c1-2-17-14(8-3-4-9-14)13-15-11-7-5-6-10(11)12(18)16-13/h2-9H2,1H3,(H,15,16,18)
InChIKeySTBGAOCQNYTITM-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.43
Rot. Bonds3

About 2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477503) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477503
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c3c([nH]2)CCC3)CCCC1
InChIInChI=1S/C14H20N2OS/c1-2-17-14(8-3-4-9-14)13-15-11-7-5-6-10(11)12(18)16-13/h2-9H2,1H3,(H,15,16,18)
InChIKeySTBGAOCQNYTITM-UHFFFAOYSA-N
XLogP3.43
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.43
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)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477503) is 2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is CCOC1(c2nc(=S)c3c([nH]2)CCC3)CCCC1.
What is the InChIKey of 2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is STBGAOCQNYTITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-2-17-14(8-3-4-9-14)13-15-11-7-5-6-10(11)12(18)16-13/h2-9H2,1H3,(H,15,16,18).
What are the key properties of 2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 264.39 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).