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Chemical ID: 6407054
Chemical ID:
6407054
Name [?]:
1-benzyl-3-(3-chlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
SMILES [?]:
CCOc1ccccc1CN(Cc2ccccc2)C(=S)Nc3cccc(c3)Cl
InChi [?]:
InChI=1/C23H23ClN2OS/c1-2-27-22-14-7-6-11-19(22)17-26(16-18-9-4-3-5-10-18)23(28)25-21-13-8-12-20(24)15-21/h3-15H,2,16-17H2,1H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,7,6,24,14,18,8,25,23,5,27,12,10,13,9,26,22,4,19,28,21,11,3,20/E:(4,5)(9,10)/rA:28nCCOCCCCCCCNCCCCCCCCSNCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s11;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23ClN2OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8554 |
Area: | 617.538 |
Solvation: | -2.58304 |
Coulombic: | -31.4583 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.96 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.63 |
LogP (Chemaxon): | 6.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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