2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione

C13H20N2OS — CID 106476488

IUPAC2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione
SMILESCCOC1(c2nccc(=S)[nH]2)CCCCCC1
InChIInChI=1S/C13H20N2OS/c1-2-16-13(8-5-3-4-6-9-13)12-14-10-7-11(17)15-12/h7,10H,2-6,8-9H2,1H3,(H,14,15,17)
InChIKeyDRHMOYSXDGAIJG-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.73
Rot. Bonds3

About 2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione

2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione (PubChem CID 106476488) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione
PubChem CID106476488
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione
SMILESCCOC1(c2nccc(=S)[nH]2)CCCCCC1
InChIInChI=1S/C13H20N2OS/c1-2-16-13(8-5-3-4-6-9-13)12-14-10-7-11(17)15-12/h7,10H,2-6,8-9H2,1H3,(H,14,15,17)
InChIKeyDRHMOYSXDGAIJG-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione (CID 106476488) is 2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione is CCOC1(c2nccc(=S)[nH]2)CCCCCC1.
What is the InChIKey of 2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione?
The InChIKey is DRHMOYSXDGAIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-2-16-13(8-5-3-4-6-9-13)12-14-10-7-11(17)15-12/h7,10H,2-6,8-9H2,1H3,(H,14,15,17).
What are the key properties of 2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione?
2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione has a molecular weight of 252.38 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycycloheptyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).