Chemical Properties of Desmetryn (CAS 1014-69-3)

InChI

InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)

InChI Key

HCRWJJJUKUVORR-UHFFFAOYSA-N

Formula

C8H15N5S

SMILES

CNc1nc(NC(C)C)nc(SC)n1

Molecular Weight¹

213.30

CAS

1014-69-3

Other Names

• 1,3,5-Triazine-2,4-diamine, N-methyl-N'-(1-methylethyl)-6-(methylthio)-
• 2-(Methylthio)-4-(methylamino)-6-(isopropylamino)-s-triazine
• 2-Isopropilamino-4-metilamino-6-metiltio-1,3,5-triazina
• 2-Isopropylamino-4-methylamino-6-methylmercapto-s-triazine
• 2-Isopropylamino-4-methylamino-6-methylthio-1,3,5-triazine
• 2-Methylamino-4-methylthio-6-isopropylamino-1,3,5-triazine
• 2-Methylmercapto-4-methylamino-6-isopropylamino-s-triazine
• 2-Methylthio-4-isopropylamino-6-methylamino-s-triazine
• 2-Methylthio-4-methylamino-6-isopropyl-1,3,5-triazine
• 2-Methylthio-4-methylamino-6-isopropylamine-1,3,5-triazine
• Desmethryn
• Desmetryne
• G 34360
• GS 34360
• Methylamino-4-methylthio-6-isopropylamino-1,3,5-triazine
• Methylmercapto-4-isopropylamino-6-methylamino-s-triazine
• Methylthio-4-isopropylamino-6-methylamino-s-triazine
• N-Methyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine
• Norametryne
• Samuron
• Semeron
• Semeron 25
• Semeron 250
• Topusyn
• Triazine, 2-(isopropylamino)-4-(methylamino)-6-(methylthio)-
• s-Triazine, 2-(isopropylamino)-4-(methylamino)-6-(methylthio)-

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	49.49	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	112.72	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.07		Relay (1.0) Calculated Property
logPoct/wat	1.455		Crippen Calculated Property
McVol	166.070	ml/mol	McGowan Calculated Property
Inp	[1815.00; 1848.00]
Inp	1815.00		NIST
Inp	1827.00		NIST
Inp	1836.00		NIST
Inp	1848.00		NIST
Inp	1848.00		NIST
Ip	[2868.00; 2889.00]
Ip	2868.00		NIST
Ip	2889.00		NIST
Ip	2868.00		NIST
Tfus	358.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Desmetryn.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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