5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione

C15H22N2OS — CID 10956837

IUPAC5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione
SMILESS=C1NCC(CCCCOCc2ccccc2)CN1
InChIInChI=1S/C15H22N2OS/c19-15-16-10-14(11-17-15)8-4-5-9-18-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H2,16,17,19)
InChIKeyDNNJVVKXQRPKMM-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.47
Rot. Bonds7

About 5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione

5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione (PubChem CID 10956837) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione.

Molecular Properties

Compound Name5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione
PubChem CID10956837
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione
SMILESS=C1NCC(CCCCOCc2ccccc2)CN1
InChIInChI=1S/C15H22N2OS/c19-15-16-10-14(11-17-15)8-4-5-9-18-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H2,16,17,19)
InChIKeyDNNJVVKXQRPKMM-UHFFFAOYSA-N
XLogP2.47
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(4-phenylmethoxybutyl)-1,3-diazinane-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 5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione?
The IUPAC name of 5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione (CID 10956837) is 5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione.
What is the SMILES notation for 5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione?
The canonical SMILES for 5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione is S=C1NCC(CCCCOCc2ccccc2)CN1.
What is the InChIKey of 5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione?
The InChIKey is DNNJVVKXQRPKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c19-15-16-10-14(11-17-15)8-4-5-9-18-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H2,16,17,19).
What are the key properties of 5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione?
5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione has a molecular weight of 278.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylmethoxybutyl)-1,3-diazinane-2-thione is sourced from PubChem (CID 10956837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).