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Chemical ID: 6291935
Chemical ID:
6291935
Name [?]:
1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxy-4-methyl-phenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccc(cc2)OC)Cc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C24H24Cl2N2O2S/c1-16-4-11-22(23(12-16)30-3)27-24(31)28(14-17-5-9-20(29-2)10-6-17)15-18-7-8-19(25)13-21(18)26/h4-13H,14-15H2,1-3H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,22,9,3,16,20,25,26,17,19,4,7,28,14,23,2,15,24,27,18,29,5,6,11,31,30,10,13,21,8,12/E:(5,6)(9,10)/rA:31nCCCCCCCOCNCSNCCCCCCCOCCCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s13;s23;s24;d25;s26;d27;d24s28;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24Cl2N2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1581 |
Area: | 698.182 |
Solvation: | -4.29645 |
Coulombic: | -37.7267 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 475.431 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.18 |
LogP (Chemaxon): | 6.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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