5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione

C17H20N3S+ — CID 5112280

IUPAC5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione
SMILESCc1cccc(N2C[NH+](Cc3ccccc3)CNC2=S)c1
InChIInChI=1S/C17H19N3S/c1-14-6-5-9-16(10-14)20-13-19(12-18-17(20)21)11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,18,21)/p+1
InChIKeyBDGAQGMTWYEKPX-UHFFFAOYSA-O
MW298.44 g/mol
LogP1.69
Rot. Bonds3

About 5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione

5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione (PubChem CID 5112280) has the molecular formula C17H20N3S+ and a molecular weight of 298.44 g/mol. Its IUPAC name is 5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione.

Molecular Properties

Compound Name5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione
PubChem CID5112280
Molecular FormulaC17H20N3S+
Molecular Weight298.44 g/mol
Exact Mass298.14
IUPAC Name5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione
SMILESCc1cccc(N2C[NH+](Cc3ccccc3)CNC2=S)c1
InChIInChI=1S/C17H19N3S/c1-14-6-5-9-16(10-14)20-13-19(12-18-17(20)21)11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,18,21)/p+1
InChIKeyBDGAQGMTWYEKPX-UHFFFAOYSA-O
XLogP1.69
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
CID 7460748
5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 4130906
N-benzyl-1-(3-methylphenyl)-4,5-dihydroimidazol-2-amine
CID 154179390
4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline
CID 9161564
1,3-bis(3-methylphenyl)-2H-imidazo[4,5-b]pyrazine
CID 140706711
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
CID 16763879
6-[(3-methylphenyl)methyl]-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 143809181
N-benzyl-N-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 108988839
1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3619163
1-[3-[(3-methylphenyl)methylamino]phenyl]imidazolidin-2-one
CID 43696493
(5R)-5-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenylimidazolidine-2,4-dione
CID 9171566

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione?
The IUPAC name of 5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione (CID 5112280) is 5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione.
What is the SMILES notation for 5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione?
The canonical SMILES for 5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione is Cc1cccc(N2C[NH+](Cc3ccccc3)CNC2=S)c1.
What is the InChIKey of 5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione?
The InChIKey is BDGAQGMTWYEKPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3S/c1-14-6-5-9-16(10-14)20-13-19(12-18-17(20)21)11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,18,21)/p+1.
What are the key properties of 5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione?
5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione has a molecular weight of 298.44 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(3-methylphenyl)-1,3,5-triazinan-5-ium-2-thione is sourced from PubChem (CID 5112280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).