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Chemical ID: 7120627
Chemical ID:
7120627
Name [?]:
[4-(2-hydroxyethyl)piperazin-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]carbothioyldisulfanyl-methanethione
SMILES [?]:
C1CN(CCN1CCO)C(=S)SSC(=S)N2CCN(CC2)CCO
InChi [?]:
InChI=1/C14H26N4O2S4/c19-11-9-15-1-5-17(6-2-15)13(21)23-24-14(22)18-7-3-16(4-8-18)10-12-20/h19-20H,1-12H2
InChi Info:
AuxInfo=1/0/N:1,5,18,20,2,4,17,21,7,22,8,23,10,14,6,19,3,16,9,24,11,15,12,13/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)/rA:24nCCNCCNCCOCSSSCSNCCNCCCCO/rB:s1;s2;s3;s4;s1s5;s6;s7;s8;s3;d10;s10;s12;s13;d14;s14;s16;s17;s18;s19;s16s20;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H26N4O2S4 |
All Atoms: | 50 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63246 |
Area: | 602.354 |
Solvation: | -5.42638 |
Coulombic: | -57.013 |
Bond Count [?]
All: | 25 |
Single: | 23 |
Double: | 2 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.646 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | -0.58 |
LogP (Chemaxon): | 1.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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