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Chemical ID: 6128106
Chemical ID:
6128106
Name [?]:
3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-pyridylmethyl)thiourea
SMILES [?]:
COc1cccc(c1)CN(Cc2cccnc2)C(=S)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H20ClN3OS/c1-26-20-6-2-4-16(12-20)14-25(15-17-5-3-11-23-13-17)21(27)24-19-9-7-18(22)8-10-19/h2-13H,14-15H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,5,14,6,13,4,23,25,22,26,15,8,17,9,11,7,12,24,21,3,18,27,16,20,10,2,19/E:(7,8)(9,10)/rA:27nCOCCCCCCCNCCCCCNCCSNCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s10;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClN3OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4657 |
Area: | 608.402 |
Solvation: | -3.74441 |
Coulombic: | -33.4557 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 397.922 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.96 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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