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15093-42-2 molecular structure
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3-phenyl-1-(2-phenylethyl)thiourea

ChemBase ID: 52180
Molecular Formular: C15H16N2S
Molecular Mass: 256.36594
Monoisotopic Mass: 256.10341952
SMILES and InChIs

SMILES:
N(C(=S)Nc1ccccc1)CCc1ccccc1
Canonical SMILES:
S=C(Nc1ccccc1)NCCc1ccccc1
InChI:
InChI=1S/C15H16N2S/c18-15(17-14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,16,17,18)
InChIKey:
MQOBLGHESXFRAZ-UHFFFAOYSA-N

Cite this record

CBID:52180 http://www.chembase.cn/molecule-52180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenyl-1-(2-phenylethyl)thiourea
IUPAC Traditional name
3-phenyl-1-(2-phenylethyl)thiourea
Synonyms
1-(β-Phenethyl)-3-phenyl-2-thiourea
CAS Number
15093-42-2
MDL Number
MFCD00022124
PubChem SID
162056943
PubChem CID
2760335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2760335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.491643  H Acceptors
H Donor LogD (pH = 5.5) 4.004048 
LogD (pH = 7.4) 4.0007625  Log P 4.004091 
Molar Refractivity 81.8529 cm3 Polarizability 31.231052 Å3
Polar Surface Area 24.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
105-107°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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