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Chemical ID: 6828726
Chemical ID:
6828726
Name [?]:
1-[(2-chlorophenyl)methyl]-3-(3-methoxyphenyl)-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
COc1cccc(c1)NC(=S)N(Cc2ccc[nH+]c2)Cc3ccccc3Cl
InChi [?]:
InChI=1/C21H20ClN3OS/c1-26-19-9-4-8-18(12-19)24-21(27)25(14-16-6-5-11-23-13-16)15-17-7-2-3-10-20(17)22/h2-13H,14-15H2,1H3,(H,24,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,23,24,5,16,15,22,6,4,25,17,8,19,13,20,14,21,7,3,26,10,27,18,9,12,2,11/rA:27nCOCCCCCCNCSNCCCCCN+CCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN3OS+ |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.6199 |
Area: | 606.409 |
Solvation: | -35.7801 |
Coulombic: | -20.4404 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.93 |
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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