Chemical ID: 5567366

Cn1c(=Nc2ccc(cc2)[N+](=O)[O-])sn(c1=S)c3ccccc3
Chemical ID:
5567366
Name [?]:
4-methyl-5-(4-nitrophenyl)imino-2-phenyl-1,2,4-thiadiazolidine-3-thione
SMILES [?]:
Cn1c(=Nc2ccc(cc2)[N+](=O)[O-])sn(c1=S)c3ccccc3
InChi [?]:
InChI=1/C15H12N4O2S2/c1-17-14(16-11-7-9-13(10-8-11)19(20)21)23-18(15(17)22)12-5-3-2-4-6-12/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,21,20,22,19,23,6,10,7,9,5,18,8,3,16,4,2,15,11,12,13,17,14/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:19.5/rA:23nCNCNCCCCCCN+OO-SNCSCCCCCC/rB:s1;s2;w3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s3;s14;s2s15;d16;s15;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H12N4O2S2
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:5.52251
Area:517.203
Solvation:-7.40757
Coulombic:-31.5344
Bond Count [?]
All:25
Single:16
Double:9
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:344.414
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.37
LogP (Chemaxon):5.51

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue