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Chemical ID: 6128095
Chemical ID:
6128095
Name [?]:
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-pyridylmethyl)thiourea
SMILES [?]:
c1cc(cnc1)CN(Cc2ccc(cc2)Cl)C(=S)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H17Cl2N3S/c21-17-5-3-15(4-6-17)13-25(14-16-2-1-11-23-12-16)20(26)24-19-9-7-18(22)8-10-19/h1-12H,13-14H2,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,11,15,12,14,22,24,21,25,6,4,9,7,10,3,13,23,20,17,16,26,5,19,8,18/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCNCCNCCCCCCCClCSNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Cl2N3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7478 |
Area: | 607.228 |
Solvation: | -2.43293 |
Coulombic: | -27.2858 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.341 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.67 |
LogP (Chemaxon): | 5.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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