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Chemical ID: 7141461
Chemical ID:
7141461
Name [?]:
3-(4-butylphenyl)-5-(m-tolylmethylene)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCCCc1ccc(cc1)N2C(=O)C(=Cc3cccc(c3)C)SC2=S
InChi [?]:
InChI=1/C21H21NOS2/c1-3-4-7-16-9-11-18(12-10-16)22-20(23)19(25-21(22)24)14-17-8-5-6-15(2)13-17/h5-6,8-14H,3-4,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,3,18,19,4,17,6,10,7,9,21,15,20,5,16,8,14,12,24,11,13,25,23/E:(9,10)(11,12)/rA:25nCCCCCCCCCCNCOCCCCCCCCCSCS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s14;s11s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NOS2 |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 13.3122 |
Area: | 593.57 |
Solvation: | -1.52705 |
Coulombic: | -22.0339 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.87 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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