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Chemical ID: 6407057
Chemical ID:
6407057
Name [?]:
1-benzyl-3-(4-bromophenyl)-1-(4-pyridylmethyl)thiourea
SMILES [?]:
c1ccc(cc1)CN(Cc2ccncc2)C(=S)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C20H18BrN3S/c21-18-6-8-19(9-7-18)23-20(25)24(14-16-4-2-1-3-5-16)15-17-10-12-22-13-11-17/h1-13H,14-15H2,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,21,23,20,24,11,15,12,14,7,9,4,10,22,19,16,25,13,18,8,17/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:25nCCCCCCCNCCCCNCCCSNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrN3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7265 |
Area: | 566.823 |
Solvation: | -2.44409 |
Coulombic: | -26.656 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.347 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.22 |
LogP (Chemaxon): | 5.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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