CAS 873895-41-1

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Also known as: 873895-41-1, 2-((2-aminophenyl)amino)-5-methylthiophene-3-carbonitrile, 3-thiophenecarbonitrile, 2-[(2-aminophenyl)amino]-5-methyl-, 2-[(2-aminophenyl)amino]-5-methyl-3-thiophenecarbonitrile(olanzapine impurity), 2-[(2-aminophenyl)amino]-5-methyl-3-thiophenecarbonitrile, 2-(1,2-phenylene-diamino)-5-methylthiophene-3-carbonitrile

Molecular Formula

C₁₂H₁₁N₃S

Molecular Weight

229.30 g/mol

InChI Key

RSEACRIWQRAVPE-UHFFFAOYSA-N

FDA UNII

E7UFQ2UE2W

1 2D Structure

CAS 873895-41-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile

2.1.2 InChI

InChI=1S/C12H11N3S/c1-8-6-9(7-13)12(16-8)15-11-5-3-2-4-10(11)14/h2-6,15H,14H2,1H3

2.1.3 InChI Key

RSEACRIWQRAVPE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(S1)NC2=CC=CC=C2N)C#N

2.2 Other Identifiers

2.2.1 UNII

E7UFQ2UE2W

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 873895-41-1

2. 2-((2-aminophenyl)amino)-5-methylthiophene-3-carbonitrile

3. 3-thiophenecarbonitrile, 2-[(2-aminophenyl)amino]-5-methyl-

4. 2-[(2-aminophenyl)amino]-5-methyl-3-thiophenecarbonitrile(olanzapine Impurity)

5. 2-[(2-aminophenyl)amino]-5-methyl-3-thiophenecarbonitrile

6. 2-(1,2-phenylene-diamino)-5-methylthiophene-3-carbonitrile

7. 2-[(2-aminophenyl)amino]-5-methylthiophene-3-carbonitrile

8. 3-thiophenecarbonitrile, 2-[(2-aminophenyl)amino]-5-methyl-; 2-(1,2-phenylene-diamino)-5-methylthiophene-3-carbonitrile; 2-[(2-aminophenyl)amino]-5-methyl-3-thiophenecarbonitrile; 2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile

9. E7ufq2ue2w

10. Schembl2541882

11. Dtxsid50737278

12. Rseacriwqravpe-uhfffaoysa-n

13. Akos030254859

14. F19242

15. A901453

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₁N₃S
Molecular Weight	229.30 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	90.1
Heavy Atom Count	16
Formal Charge	0
Complexity	285
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1