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Chemical ID: 6526840
Chemical ID:
6526840
Name [?]:
3-[(4-hexoxyphenyl)methyleneamino]-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCCCCCOc1ccc(cc1)C=NN2C(=O)CSC2=S
InChi [?]:
InChI=1/C16H20N2O2S2/c1-2-3-4-5-10-20-14-8-6-13(7-9-14)11-17-18-15(19)12-22-16(18)21/h6-9,11H,2-5,10,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,5,10,12,9,13,6,14,19,11,8,17,21,15,16,18,7,22,20/E:(6,7)(8,9)/rA:22nCCCCCCOCCCCCCCNNCOCSCS/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;w14;s15;s16;d17;s17;s19;s16s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N2O2S2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.84768 |
Area: | 544.685 |
Solvation: | -3.76944 |
Coulombic: | -23.9243 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 336.474 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.41 |
LogP (Chemaxon): | 4.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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