Dimethyl 2-({[3-(hydroxymethyl)-1-piperidinyl]carbonothioyl}amino)terephthalate
Basic information
- CAS
830353-69-0- Standard SMILES
COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCC(CO)C2)c1- InChIKey
BBTZNPGKJLSFKJ-UHFFFAOYSA-N- Molecular formula
- C17H22N2O5S
- Average molar mass
- 366.4 g/mol
- Monoisotopic mass
- 366.12494298
Names & identifiers
- Preferred name
- Dimethyl 2-({[3-(hydroxymethyl)-1-piperidinyl]carbonothioyl}amino)terephthalate
- IUPAC
- dimethyl 2-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]benzene-1,4-dicarboxylate
Names & synonyms
830353-69-0dimethyl 2-({[3-(hydroxymethyl)-1-piperidinyl]carbonothioyl}amino)terephthalatedimethyl 2-({[3-(hydroxymethyl)piperidin-1-yl]carbonothioyl}amino)benzene-1,4-dicarboxylatedimethyl 2-[[3-(hydroxymethyl)piperidine-1-carbothioyl]amino]benzene-1,4-dicarboxylateDimethyl 2-{[3-(hydroxymethyl)piperidine-1-carbothioyl]amino}benzene-1,4-dicarboxylateMLS000672410CHEMBL1412217DTXSID601333573HMS2740N22STK206953AKOS002318276AKOS016321776
Show more names
SMR000296018ST50766184SR-01000293319SR-01000293319-1dimethyl 2-(3-(hydroxymethyl)piperidine-1-carbothioamido)terephthalatemethyl 3-({[3-(hydroxymethyl)piperidyl]thioxomethyl}amino)-4-(methoxycarbonyl) benzoate
Database identifiers
- CAS
830353-69-0- PubChem CID
- 2972201
- DTXSID
DTXSID601333573- ChEMBL
CHEMBL1412217
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 501
Experimental & physicochemical properties
Solubility50.9 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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