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Chemical ID: 6316224
Chemical ID:
6316224
Name [?]:
3-benzyl-1-(3-imidazol-1-ylpropyl)-1-(o-tolylmethyl)thiourea
SMILES [?]:
Cc1ccccc1CN(CCCn2ccnc2)C(=S)NCc3ccccc3
InChi [?]:
InChI=1/C22H26N4S/c1-19-8-5-6-11-21(19)17-26(14-7-13-25-15-12-23-18-25)22(27)24-16-20-9-3-2-4-10-20/h2-6,8-12,15,18H,7,13-14,16-17H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,4,5,11,3,23,27,6,15,12,10,14,21,8,17,2,22,7,18,16,20,13,9,19/E:(3,4)(9,10)/rA:27nCCCCCCCCNCCCNCCNCCSNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;s13;d14;s15;s13d16;s9;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2249 |
Area: | 637.603 |
Solvation: | -2.71517 |
Coulombic: | -33.0692 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 378.535 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.96 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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