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58710-66-0

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Basic Information
CAS No.: 58710-66-0
Name: [[[2-[(METHOXYCARBONYL)AMINO]PHENYL]AMINO]THIOXOMETHYL]-CARBAMIC ACID METHYL ESTER
Article Data: 3
Molecular Structure:
Molecular Structure of 58710-66-0 ([[[2-[(METHOXYCARBONYL)AMINO]PHENYL]AMINO]THIOXOMETHYL]-CARBAMIC ACID METHYL ESTER)
Formula: C11H13N3O4S
Molecular Weight: 283.308
Synonyms: [[[2-[(Methoxycarbonyl)amino]phenyl]amino]thioxomethyl]-carbamic acid methyl ester;
Density: 1.426 g/cm3
PSA: 120.78000
LogP: 2.45460
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  • [[[2-[(METHOXYCARBONYL)AMINO]PHENYL]AMINO]THIOXOMETHYL]-CARBAMIC ACID METHYL ESTER

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    58710-66-0

    [[[2-[(METHOXYCARBONYL)AMINO]PHENYL]AMINO]THIOXOMETHYL]-CARBAMIC ACID METHYL ESTER

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Specification

The Carbamic acid,[[[2-[(methoxycarbonyl)amino]phenyl]amino]thioxomethyl]-, methyl ester (9CI), with the CAS registry number 58710-66-0, is also known as [[[2-[(Methoxycarbonyl)amino]phenyl]amino]thioxomethyl]-carbamic acid methyl ester. This chemical's molecular formula is C11H13N3O4S and molecular weight is 283.3. What's more, its systematic methyl ({2-[(methoxycarbonyl)amino]phenyl}carbamothioyl)carbamate.

Physical properties of Carbamic acid,[[[2-[(methoxycarbonyl)amino]phenyl]amino]thioxomethyl]-, methyl ester (9CI) are: (1)ACD/LogP: 1.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 6.75; (6)ACD/BCF (pH 7.4): 1.82; (7)ACD/KOC (pH 5.5): 135.17; (8)ACD/KOC (pH 7.4): 36.48; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 94.41 Å2; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 73.8 cm3; (15)Molar Volume: 198.6 cm3; (16)Polarizability: 29.25×10-24cm3; (17)Surface Tension: 67 dyne/cm; (18)Density: 1.426 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(Nc1ccccc1NC(=O)OC)NC(=O)OC
(2)Std. InChI: InChI=1S/C11H13N3O4S/c1-17-10(15)13-8-6-4-3-5-7(8)12-9(19)14-11(16)18-2/h3-6H,1-2H3,(H,13,15)(H2,12,14,16,19)
(3)Std. InChIKey: POWCBWCFIQLMQB-UHFFFAOYSA-N