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Home> Hot Product Listed N   > N-(2,6-Diethylphenyl)-4,6-dihydro-3-[[4-(4-methyl-1-piperazinyl)benzoyl]amino]pyrrolo[3,4-c]pyrazole...
14327-04-9 structure

N-(2,6-Diethylphenyl)-4,6-dihydro-3-[[4-(4-methyl-1-piperazinyl)benzoyl]amino]pyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

Iupac Name:1-tert-butyl-3-phenylthiourea
CAS No.:14327-04-9
Molecular Weight:208.323
Molecular Formula:C7H7NO3 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C11H16N2S/c1-11(2,3)13-10(14)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,12,13,14)
InChkey
JHMCTNQTJNGVRX-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)NC(=S)NC1=CC=CC=C1
Properties
Density
1.016
Boiling Point
375.5°C at 760 mmHg
Vapour
0.00254mmHg at 25°C
Refractive Index
1.607
HS Code
2930909090
Safety and Handling
Specification

The CAS register number of N-(2,6-Diethylphenyl)-4,6-dihydro-3-[[4-(4-methyl-1-piperazinyl)benzoyl]amino]pyrrolo[3,4-c]pyrazole-5(1H)-carboxamide is 398493-79-3. The systematic name about this chemical is N-(2,6-diethylphenyl)-3-{[4-(4-methylpiperazin-1-yl)benzoyl]amino}-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide.

Physical properties about N-(2,6-Diethylphenyl)-4,6-dihydro-3-[[4-(4-methyl-1-piperazinyl)benzoyl]amino]pyrrolo[3,4-c]pyrazole-5(1H)-carboxamide are: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 14.01; (7)ACD/KOC (pH 5.5): 3.88; (8)ACD/KOC (pH 7.4): 174.95; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 68.16?2; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 145.81 cm3; (15)Molar Volume: 387.5 cm3; (16)Polarizability: 57.8x10-24cm3; (17)Surface Tension: 66.5 dyne/cm; (18)Enthalpy of Vaporization: 103.69 kJ/mol; (19)Boiling Point: 709 °C at 760 mmHg; (20)Vapour Pressure: 5.98E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1c(cccc1CC)CC)N5Cc2c(c(nn2)NC(=O)c3ccc(cc3)N4CCN(C)CC4)C5
(2)InChI: InChI=1/C28H35N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12H,4-5,13-18H2,1-3H3,(H,29,37)(H2,30,31,32,36)
(3)InChIKey: OBWNXGOQPLDDPS-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C28H35N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12H,4-5,13-18H2,1-3H3,(H,29,37)(H2,30,31,32,36)
(5)Std. InChIKey: OBWNXGOQPLDDPS-UHFFFAOYSA-N

Computational chemical data
  • Molecular Weight:208.323g/mol
  • Molecular Formula:C7H7NO3
  • Compound Is Canonicalized:True
  • Exact Mass:208.103
  • Monoisotopic Mass:208.103
  • Complexity:190
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:1
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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