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77711-35-4 molecular structure
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methyl 2-{[(phenylformamido)methanethioyl]amino}benzoate

ChemBase ID: 41893
Molecular Formular: C16H14N2O3S
Molecular Mass: 314.35896
Monoisotopic Mass: 314.07251332
SMILES and InChIs

SMILES:
N(C(=S)Nc1c(C(=O)OC)cccc1)C(=O)c1ccccc1
Canonical SMILES:
COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1
InChI:
InChI=1S/C16H14N2O3S/c1-21-15(20)12-9-5-6-10-13(12)17-16(22)18-14(19)11-7-3-2-4-8-11/h2-10H,1H3,(H2,17,18,19,22)
InChIKey:
KBHZYUXTUBJGQF-UHFFFAOYSA-N

Cite this record

CBID:41893 http://www.chembase.cn/molecule-41893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-{[(phenylformamido)methanethioyl]amino}benzoate
IUPAC Traditional name
methyl 2-{[(phenylformamido)methanethioyl]amino}benzoate
Synonyms
Methyl 2-{[(benzoylamino)carbothioyl]-amino}benzenecarboxylate
methyl 2-{[(benzoylamino)carbothioyl]amino}benzenecarboxylate
CAS Number
77711-35-4
MDL Number
MFCD01102674
PubChem SID
162046656
PubChem CID
881269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 881269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.297632  H Acceptors
H Donor LogD (pH = 5.5) 3.8811905 
LogD (pH = 7.4) 3.0213172  Log P 4.26354 
Molar Refractivity 89.8503 cm3 Polarizability 33.58506 Å3
Polar Surface Area 67.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151 - 153 °C expand Show data source
151-153°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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