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Chemical ID: 7162428
Chemical ID:
7162428
Name [?]:
4-(benzo[1,3]dioxol-5-ylmethyl)-N,N-bis[4-(benzo[1,3]dioxol-5-ylmethyl)-2,3,5,6-tetrahydropyrazin-6-yl]-2,3,5,6-tetrahydropyrazine-1-carbothioamide
SMILES [?]:
c1cc2c(cc1C[NH+]3CCN(CC3)C(=S)Nc4ccc(cc4F)Cl)OCO2
InChi [?]:
InChI=1/C19H19ClFN3O2S/c20-14-2-3-16(15(21)10-14)22-19(27)24-7-5-23(6-8-24)11-13-1-4-17-18(9-13)26-12-25-17/h1-4,9-10H,5-8,11-12H2,(H,22,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,19,18,2,9,13,10,12,5,21,7,26,6,20,22,17,3,4,14,24,23,16,8,11,27,25,15/E:(5,6)(7,8)/rA:27nCCCCCCCN+CCNCCCSNCCCCCCFClOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;s20;s4;s25;s3s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20ClFN3O2S+ |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.9494 |
Area: | 599.143 |
Solvation: | -34.928 |
Coulombic: | -8.34909 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 408.898 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.15 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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