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120122-48-7 | Urea, N-[3-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)phenyl]-N'-phenyl-
CAS No: 120122-48-7 Catalog No: AG000QCW MDL No:
Product Description
Catalog Number:
AG000QCW
Chemical Name:
Urea, N-[3-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)phenyl]-N'-phenyl-
CAS Number:
120122-48-7
Molecular Formula:
C14H12N6OS
Molecular Weight:
312.3497
IUPAC Name:
1-phenyl-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea
InChI:
InChI=1S/C14H12N6OS/c21-13(15-10-5-2-1-3-6-10)16-11-7-4-8-12(9-11)20-14(22)17-18-19-20/h1-9H,(H2,15,16,21)(H,17,19,22)
InChI Key:
XBNXXONMXSEHOM-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1)Nc1cccc(c1)n1[nH]nnc1=S
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.079g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
312.351g/mol
Monoisotopic Mass:
312.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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