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Chemical ID: 6313199
Chemical ID:
6313199
Name [?]:
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
SMILES [?]:
c1ccc(c(c1)CN(CCCn2ccnc2)C(=S)Nc3ccc(cc3)Cl)Cl
InChi [?]:
InChI=1/C20H20Cl2N4S/c21-17-6-8-18(9-7-17)24-20(27)26(12-3-11-25-13-10-23-15-25)14-16-4-1-2-5-19(16)22/h1-2,4-10,13,15H,3,11-12,14H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,10,6,3,22,24,21,25,14,11,9,13,7,16,5,23,20,4,17,26,27,15,19,12,8,18/E:(6,7)(8,9)/rA:27nCCCCCCCNCCCNCCNCCSNCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s12;d13;s14;s12d15;s8;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20Cl2N4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0441 |
Area: | 621.792 |
Solvation: | -2.50072 |
Coulombic: | -32.4998 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 419.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.62 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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