Name: 4-AMINO-2-ETHYLSULFANYL-PYRIMIDINE-5-CARBONITRILE
SKU: 16462-29-6

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Basic Information

Molecular Structure:
CAS No.:	16462-29-6
Name:	4-AMINO-2-ETHYLSULFANYL-PYRIMIDINE-5-CARBONITRILE
Article Data:	12

Formula:	C₇H₈N₄S
Molecular Weight:	180.233
Synonyms:	4-Amino-2-ethylsulfanylpyrimidine-5-carbonitrile;
Density:	1.326 g/cm³
Boiling Point:	399.013 °C at 760 mmHg
Flash Point:	195.116 °C
PSA:	100.89000
LogP:	1.62368

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Specification

This chemical is called 5-Pyrimidinecarbonitrile, 4-amino-2-(ethylthio)-, and its systematic name is 4-amino-2-(ethylsulfanyl)pyrimidine-5-carbonitrile. With the molecular formula of C₇H₈N₄S, its molecular weight is 180.23. The CAS registry number of this chemical is 16462-29-6.

Other characteristics of the 5-Pyrimidinecarbonitrile, 4-amino-2-(ethylthio)- can be summarised as followings: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 59; (8)ACD/KOC (pH 7.4): 59; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 100.89 Å²; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 47.805 cm³; (15)Molar Volume: 135.971 cm³; (16)Polarizability: 18.951×10^-24cm³; (17)Surface Tension: 77.039 dyne/cm; (18)Density: 1.326 g/cm³; (19)Flash Point: 195.116 °C; (20)Enthalpy of Vaporization: 64.968 kJ/mol; (21)Boiling Point: 399.013 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1cnc(SCC)nc1N
2.InChI: InChI=1/C7H8N4S/c1-2-12-7-10-4-5(3-8)6(9)11-7/h4H,2H2,1H3,(H2,9,10,11)
3.InChIKey: CDCARNSWXSXOSR-UHFFFAOYAJ