Mrv0541 12121308552D          

 10 10  0  0  0  0            999 V2000
   10.5717    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5717    1.6444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8572    0.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2861    0.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5717   -1.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8572   -2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1427   -1.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1427   -0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8572   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5717   -0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <ID>
CHEBI:46261

> <NAME>
N-phenylthiourea

> <DEFINITION>
A member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by a phenyl group. Depending on their genetic makeup, humans find it either very bitter-tasting or tasteless. This unusual property resulted in N-phenylthiourea being used in paternity testing prior to the advent of DNA testing.

> <STAR>
3

> <SYNONYM>
PTU; PTC; PhNHCSNH2; PhNHC(S)NH2; PhNHC(=S)NH2; phenylthiourea; phenylthiocarbamide; phenyl-2-thiourea; monophenyl thiourea; alpha-phenylthiourea; 1-phenyl-2-thiourea

> <IUPAC_NAME>
1-phenylthiourea

> <FORMULA>
C7H8N2S

> <MASS>
152.21700

> <MONOISOTOPIC_MASS>
152.04082

> <CHARGE>
0

> <SMILES>
NC(=S)Nc1ccccc1

> <INCHI>
InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)

> <INCHIKEY>
FULZLIGZKMKICU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
103-85-5

> <REAXYS_REGISTRY_NUMBER>
907309

> <CHEMIDPLUS>
103-85-5

> <DRUGBANK_ACCESSION>
DB03694

> <METACYC_ACCESSION>
CPD-7084

> <NIST_CHEMISTRY_WEBBOOK>
103-85-5

> <PDBECHEM_ACCESSION>
URS

> <WIKIPEDIA_ACCESSION>
Phenylthiocarbamide

> <PUBMED_CITATION>
13914407; 20484932; 21534859; 22656649; 22690050; 22761952; 23598058; 25962731; 26005654; 26226450; 27402661; 4113332; 834304

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