531517-09-6
2-[[[(3,4-DIMETHYLBENZOYL)AMINO]THIOXOMETHYL]AMINO]-5-IODO-BENZOIC ACID
Name2-[[[(3,4-DIMETHYLBENZOYL)AMINO]THIOXOMETHYL]AMINO]-5-IODO-BENZOIC ACID
pro_formulaC17 H15 I N2 O3 S
1Identification
【Name】
2-[[[(3,4-DIMETHYLBENZOYL)AMINO]THIOXOMETHYL]AMINO]-5-IODO-BENZOIC ACID
【CAS】
【MDL】
MFCD03565618
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C17 H15 I N2 O3 S
【pro_molWeight】
454.283
【Inchi】
InChI=1S/C17H15IN2O3S/c1-9-3-4-11(7-10(9)2)15(21)20-17(24)19-14-6-5-12(18)8-13(14)16(22)23/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,24)
【InChIKey】
InChIKey=SILOWLHIZBJXGX-UHFFFAOYSA-N
【SMILES】
Cc1ccc(cc1C)C(=O)NC(=S)Nc2ccc(cc2C(=O)O)I
【MOL File】
2-[[[(3,4-DIMETHYLBE….mol
2ChemicalProperties
【ComputedProperties】
pro_donors:3
pro_acceptors:5
XLogP3:5.0
Bulk/Fine:F
3MaterialMSDS
4CMLFile
2-[[[(3,4-DIMETHYLBENZOYL)AMINO]THIOXOMETHYL]AMINO]-5-IODO-BENZOIC ACID.cml