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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Related Compounds

3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(pyridin-3-ylmethyl)propanamide
CID 108947620
(5R)-5-methyl-1-(3-methylphenyl)-4-(3-pyridin-3-ylpropanoyl)piperazin-2-one
CID 96577675
3-methyl-5-(pyridin-3-ylmethyl)aniline
CID 107579669
1-(3-methylphenyl)-3-pyridin-3-ylpyrrolidin-2-one
CID 175984364
1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium
CID 4522638
1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
CID 4754619
[3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide
CID 7426676
1,3-bis(3-methylphenyl)-2H-imidazo[4,5-b]pyrazine
CID 140706711
1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3619163
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
[1-(3-methylphenyl)cyclopropyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 56818478
1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 8683425

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).