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14731-27-2 | 1,3,4-Thiadiazole-2(3H)-thione, 5-[(phenylmethyl)amino]-
CAS No: 14731-27-2 Catalog No: AG001ESB MDL No:MFCD03152454
Product Description
Catalog Number:
AG001ESB
Chemical Name:
1,3,4-Thiadiazole-2(3H)-thione, 5-[(phenylmethyl)amino]-
CAS Number:
14731-27-2
Molecular Formula:
C9H9N3S2
Molecular Weight:
223.3179
MDL Number:
MFCD03152454
IUPAC Name:
5-(benzylamino)-3H-1,3,4-thiadiazole-2-thione
InChI:
InChI=1S/C9H9N3S2/c13-9-12-11-8(14-9)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13)
InChI Key:
QWHHWOMUBFYDRB-UHFFFAOYSA-N
SMILES:
S=c1[nH]nc(s1)NCc1ccccc1
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.024g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
223.312g/mol
Monoisotopic Mass:
223.024g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
93.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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