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

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

ω : Acentric Factor.
Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
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).
IE : Ionization energy (eV).
log₁₀WS : Log10 of Water solubility in mol/l.
logP_oct/wat : Octanol/Water partition coefficient.
McVol : McGowan's characteristic volume (ml/mol).
P_c : Critical Pressure (kPa).
I_np : Non-polar retention indices.
I : Polar retention indices.
T_boil : Normal Boiling Point Temperature (K).
T_c : Critical Temperature (K).
T_fus : Normal melting (fusion) point (K).
V_c : Critical Volume (m³/kmol).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
ω	0.5634		Relay (1.0) Calculated Property
Δ_fG°	376.13	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	49.49	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	110.72	kJ/mol	Relay (1.0) Calculated Property
IE	8.15	eV	Relay (1.0) Calculated Property
log₁₀WS	-3.07		Relay (1.0) Calculated Property
logP_oct/wat	1.455		Crippen Calculated Property
McVol	166.070	ml/mol	McGowan Calculated Property
P_c	3384.65	kPa	Relay (1.0-beta) Calculated Property
I_np	[1815.00; 1848.00]
I_np	1815.00		NIST
I_np	1827.00		NIST
I_np	1836.00		NIST
I_np	1848.00		NIST
I_np	1848.00		NIST
I	[2868.00; 2889.00]
I	2868.00		NIST
I	2889.00		NIST
I	2868.00		NIST
T_boil	544.57	K	Relay (1.0) Calculated Property
T_c	830.95	K	Relay (1.0) Calculated Property
T_fus	376.26	K	Relay (1.0) Calculated Property
V_c	0.591	m³/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Δ_subH	101.50	kJ/mol	340.00	NIST

Similar Compounds

Ametryn.

Terbutryn.

Aziprotryne.

1,3,5-Triazine-2,4-diamine, N-cyclopropyl-N'-(1,1-dimethylethyl)-6-(methylthio)-.

Simetryn.

N-Isopropyl-N'-methyl-N'-acetyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine.

s-Triazine, 2-chloro-4-(isopropylamino)-6-(methylamino)-.

Dimethametryn.

Atrazine.

Simetryn sylfone.

Methoprotryne.

Propazine.

Terbuthylazine.

Atraton.

Desethylatrazine.

Find more compounds similar to Desmetryn.

Sources

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

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