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Chemical ID: 5567366
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
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Experimental Annotations
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Descriptor Annotations
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