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Chemical ID: 6290134
Chemical ID:
6290134
Name [?]:
1-[(2,6-dichlorophenyl)methyl]-3-(2-methoxy-4-methyl-phenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)OC)NC(=S)N(Cc2cccnc2)Cc3c(cccc3Cl)Cl
InChi [?]:
InChI=1/C22H21Cl2N3OS/c1-15-8-9-20(21(11-15)28-2)26-22(29)27(13-16-5-4-10-25-12-16)14-17-18(23)6-3-7-19(17)24/h3-12H,13-14H2,1-2H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,9,25,17,16,24,26,3,4,18,7,20,14,21,2,15,22,23,27,5,6,11,29,28,19,10,13,8,12/E:(6,7)(18,19)(23,24)/rA:29nCCCCCCCOCNCSNCCCCCNCCCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21Cl2N3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6212 |
Area: | 591.773 |
Solvation: | -3.17314 |
Coulombic: | -34.6618 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 446.393 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.02 |
LogP (Chemaxon): | 5.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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