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

C16H19N4S+ — CID 7460748

IUPAC1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
SMILESCc1cccc(N2C[NH+](Cc3cccnc3)CNC2=S)c1
InChIInChI=1S/C16H18N4S/c1-13-4-2-6-15(8-13)20-12-19(11-18-16(20)21)10-14-5-3-7-17-9-14/h2-9H,10-12H2,1H3,(H,18,21)/p+1
InChIKeyOPOWEEQYPKDOLH-UHFFFAOYSA-O
MW299.42 g/mol
LogP1.08
Rot. Bonds3

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

1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione (PubChem CID 7460748) has the molecular formula C16H19N4S+ and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
PubChem CID7460748
Molecular FormulaC16H19N4S+
Molecular Weight299.42 g/mol
Exact Mass299.13
IUPAC Name1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
SMILESCc1cccc(N2C[NH+](Cc3cccnc3)CNC2=S)c1
InChIInChI=1S/C16H18N4S/c1-13-4-2-6-15(8-13)20-12-19(11-18-16(20)21)10-14-5-3-7-17-9-14/h2-9H,10-12H2,1H3,(H,18,21)/p+1
InChIKeyOPOWEEQYPKDOLH-UHFFFAOYSA-O
XLogP1.08
TPSA32.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione?
The IUPAC name of 1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione (CID 7460748) is 1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione.
What is the SMILES notation for 1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione?
The canonical SMILES for 1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione is Cc1cccc(N2C[NH+](Cc3cccnc3)CNC2=S)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione?
The InChIKey is OPOWEEQYPKDOLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N4S/c1-13-4-2-6-15(8-13)20-12-19(11-18-16(20)21)10-14-5-3-7-17-9-14/h2-9H,10-12H2,1H3,(H,18,21)/p+1.
What are the key properties of 1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione?
1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione has a molecular weight of 299.42 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione is sourced from PubChem (CID 7460748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).