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13861-26-2 | Thiourea, compd. with 1,1,1,2,2,2-hexachloroethane (3:1)
CAS No: 13861-26-2 Catalog No: AG0018V4 MDL No:
Product Description
Catalog Number:
AG0018V4
Chemical Name:
Thiourea, compd. with 1,1,1,2,2,2-hexachloroethane (3:1)
CAS Number:
13861-26-2
Molecular Formula:
C5H12Cl6N6S3
Molecular Weight:
465.1020
IUPAC Name:
1,1,1,2,2,2-hexachloroethane;thiourea
InChI:
InChI=1S/C2Cl6.3CH4N2S/c3-1(4,5)2(6,7)8;3*2-1(3)4/h;3*(H4,2,3,4)
InChI Key:
PTSFIQDLSREUEV-UHFFFAOYSA-N
SMILES:
ClC(C(Cl)(Cl)Cl)(Cl)Cl.NC(=S)N.NC(=S)N.NC(=S)N
Properties
Complexity:
90.5
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
463.839g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
465.073g/mol
Monoisotopic Mass:
461.842g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
252A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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