Chemical ID: 6407057

c1ccc(cc1)CN(Cc2ccncc2)C(=S)Nc3ccc(cc3)Br
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

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Descriptor Annotations

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