2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C13H20N2OS — CID 106478681

IUPAC2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCCOC(C)c1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C13H20N2OS/c1-3-16-9(2)12-14-11-8-6-4-5-7-10(11)13(17)15-12/h9H,3-8H2,1-2H3,(H,14,15,17)
InChIKeyIYJUCEYYWHZZKB-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.51
Rot. Bonds3

About 2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478681) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478681
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCCOC(C)c1nc(=S)c2c([nH]1)CCCCC2
InChIInChI=1S/C13H20N2OS/c1-3-16-9(2)12-14-11-8-6-4-5-7-10(11)13(17)15-12/h9H,3-8H2,1-2H3,(H,14,15,17)
InChIKeyIYJUCEYYWHZZKB-UHFFFAOYSA-N
XLogP3.51
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.51
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-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478681) is 2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is CCOC(C)c1nc(=S)c2c([nH]1)CCCCC2.
What is the InChIKey of 2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is IYJUCEYYWHZZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-16-9(2)12-14-11-8-6-4-5-7-10(11)13(17)15-12/h9H,3-8H2,1-2H3,(H,14,15,17).
What are the key properties of 2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 252.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).