4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

C12H19N3OS — CID 3389923

IUPAC4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCCOCCc1[nH]c(=S)nc2c1CCCCN2
InChIInChI=1S/C12H19N3OS/c1-2-16-8-6-10-9-5-3-4-7-13-11(9)15-12(17)14-10/h2-8H2,1H3,(H2,13,14,15,17)
InChIKeyPUJGKTOOBXCORT-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.47
Rot. Bonds4

About 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione

4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (PubChem CID 3389923) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.

Molecular Properties

Compound Name4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
PubChem CID3389923
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
SMILESCCOCCc1[nH]c(=S)nc2c1CCCCN2
InChIInChI=1S/C12H19N3OS/c1-2-16-8-6-10-9-5-3-4-7-13-11(9)15-12(17)14-10/h2-8H2,1H3,(H2,13,14,15,17)
InChIKeyPUJGKTOOBXCORT-UHFFFAOYSA-N
XLogP2.47
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-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 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The IUPAC name of 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione (CID 3389923) is 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione.
What is the SMILES notation for 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The canonical SMILES for 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is CCOCCc1[nH]c(=S)nc2c1CCCCN2.
What is the InChIKey of 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
The InChIKey is PUJGKTOOBXCORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-2-16-8-6-10-9-5-3-4-7-13-11(9)15-12(17)14-10/h2-8H2,1H3,(H2,13,14,15,17).
What are the key properties of 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione?
4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione has a molecular weight of 253.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione is sourced from PubChem (CID 3389923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).