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Chemical ID: 6128082
Chemical ID:
6128082
Name [?]:
3-(4-chlorophenyl)-1-(3-pyridylmethyl)-1-[(4-tert-butylphenyl)methyl]thiourea
SMILES [?]:
CC(C)(C)c1ccc(cc1)CN(Cc2cccnc2)C(=S)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C24H26ClN3S/c1-24(2,3)20-8-6-18(7-9-20)16-28(17-19-5-4-14-26-15-19)23(29)27-22-12-10-21(25)11-13-22/h4-15H,16-17H2,1-3H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,3,4,16,15,7,9,6,10,25,27,24,28,17,19,11,13,8,14,5,26,23,20,2,29,18,22,12,21/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCCCCCNCCCCCNCCSNCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;d15;s16;d17;d14s18;s12;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26ClN3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7997 |
Area: | 650.84 |
Solvation: | -2.47129 |
Coulombic: | -27.7298 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.002 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.86 |
LogP (Chemaxon): | 6.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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