UREA, 1-ALLYL-3-PHENYL-2-THIO-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZTB8U3S86E
EPA CompTox DTXSID80223639

Structure

InChI Key RJTICPGQFMYYEG-UHFFFAOYSA-N
Smiles C=CCNC(=S)Nc1ccccc1
InChI
InChI=1S/C10H12N2S/c1-2-8-11-10(13)12-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12N2S1
Molecular Weight 192.07
AlogP 2.57
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 24.39
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 7341-63-1
NORMAN SUSDAT
FDA SRS ZTB8U3S86E
PubChem 1549745
ChemSpider 1266554.0
CONTENTS