Chemical ID: 4818255

CCOc1ccc(cc1)NC(=S)N2CCN(CC2)C(c3ccccc3)c4ccccc4
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

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Experimental Annotations

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Descriptor Annotations

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