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Chemical ID: 6829520
Chemical ID:
6829520
Name [?]:
1-benzyl-3-(4-methoxyphenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
COc1ccc(cc1)NC(=S)N(Cc2ccccc2)Cc3cccnc3
InChi [?]:
InChI=1/C21H21N3OS/c1-25-20-11-9-19(10-12-20)23-21(26)24(15-17-6-3-2-4-7-17)16-18-8-5-13-22-14-18/h2-14H,15-16H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,23,15,19,22,5,7,4,8,24,26,13,20,14,21,6,3,10,25,9,12,2,11/E:(3,4)(6,7)(9,10)(11,12)/rA:26nCOCCCCCCNCSNCCCCCCCCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3OS |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.643 |
Area: | 576.487 |
Solvation: | -3.76913 |
Coulombic: | -33.2623 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 363.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.34 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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