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Chemical ID: 4818255
Chemical ID:
4818255
Name [?]:
4-benzhydryl-N-(4-ethoxyphenyl)-piperazine-1-carbothioamide
SMILES [?]:
CCOc1ccc(cc1)NC(=S)N2CCN(CC2)C(c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C26H29N3OS/c1-2-30-24-15-13-23(14-16-24)27-26(31)29-19-17-28(18-20-29)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,25H,2,17-20H2,1H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,2,23,29,22,24,28,30,21,25,27,31,6,8,5,9,15,17,14,18,20,26,7,4,19,11,10,16,13,3,12/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:31nCCOCCCCCCNCSNCCNCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;s20;d21;s22;d23;d20s24;s19;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29N3OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5186 |
Area: | 672.272 |
Solvation: | -3.28821 |
Coulombic: | -35.6957 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.594 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.52 |
LogP (Chemaxon): | 5.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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