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Chemical ID: 6316275
Chemical ID:
6316275
Name [?]:
1-(3-imidazol-1-ylpropyl)-3-(1-phenylethyl)-1-(p-tolylmethyl)thiourea
SMILES [?]:
Cc1ccc(cc1)CN(CCCn2ccnc2)C(=S)NC(C)c3ccccc3
InChi [?]:
InChI=1/C23H28N4S/c1-19-9-11-21(12-10-19)17-27(15-6-14-26-16-13-24-18-26)23(28)25-20(2)22-7-4-3-5-8-22/h3-5,7-13,16,18,20H,6,14-15,17H2,1-2H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,22,26,25,27,11,24,28,3,7,4,6,15,12,10,14,8,17,2,21,5,23,18,16,20,13,9,19/E:(4,5)(7,8)(9,10)(11,12)/rA:28cCCCCCCCCNCCCNCCNCCSNCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;s13;d14;s15;s13d16;s9;d18;s18;s20;s21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3206 |
Area: | 649.167 |
Solvation: | -2.90861 |
Coulombic: | -32.9532 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 392.561 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.48 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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