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Chemical ID: 4651001
Chemical ID:
4651001
Name [?]:
(4-methoxyphenyl)-[4-(4-methoxyphenyl)carbothioylpiperazin-1-yl]-methanethione
SMILES [?]:
COc1ccc(cc1)C(=S)N2CCN(CC2)C(=S)c3ccc(cc3)OC
InChi [?]:
InChI=1/C20H22N2O2S2/c1-23-17-7-3-15(4-8-17)19(25)21-11-13-22(14-12-21)20(26)16-5-9-18(24-2)10-6-16/h3-10H,11-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,5,7,20,24,4,8,21,23,12,16,13,15,6,19,3,22,9,17,11,14,2,25,10,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:26nCOCCCCCCCSNCCNCCCSCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s11s15;s14;d17;s17;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O2S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8153 |
Area: | 595.339 |
Solvation: | -4.06821 |
Coulombic: | -31.1493 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 386.533 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.42 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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