5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione

C17H19N3OS — CID 751570

IUPAC5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione
SMILESCOc1ccccc1N1CN(Cc2ccccc2)CNC1=S
InChIInChI=1S/C17H19N3OS/c1-21-16-10-6-5-9-15(16)20-13-19(12-18-17(20)22)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,18,22)
InChIKeyXRORQPYKVYMLRB-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.81
Rot. Bonds4

About 5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione

5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione (PubChem CID 751570) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione
PubChem CID751570
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione
SMILESCOc1ccccc1N1CN(Cc2ccccc2)CNC1=S
InChIInChI=1S/C17H19N3OS/c1-21-16-10-6-5-9-15(16)20-13-19(12-18-17(20)22)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,18,22)
InChIKeyXRORQPYKVYMLRB-UHFFFAOYSA-N
XLogP2.81
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-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

Related Compounds

3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
CID 737540
N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
1-(2-(Benzyloxy)phenyl)piperazine
CID 22615724
Piperazine, 1-(2-methoxyphenyl)-4-(2-phenylethyl)-
CID 3826471
1-[4-(4-Fluoro-phenyl)-butyl]-4-(2-methoxy-phenyl)-piperazine
CID 10593421
N-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]-cyclohexanecarbothioamide
CID 10784832
1-(2-Methoxyphenyl)-4-(4-phenylbutyl)piperazine
CID 44276571
1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
N-benzyl-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 714479
N-(2-ethoxyphenyl)-3,4-dihydroquinoline-1(2H)-carbothioamide
CID 714721
1-(2-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751683
1-(3-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751698

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione (CID 751570) is 5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione is COc1ccccc1N1CN(Cc2ccccc2)CNC1=S.
What is the InChIKey of 5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione?
The InChIKey is XRORQPYKVYMLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-21-16-10-6-5-9-15(16)20-13-19(12-18-17(20)22)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,18,22).
What are the key properties of 5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione?
5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione has a molecular weight of 313.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(2-methoxyphenyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 751570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).