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Chemical ID: 6829651
Chemical ID:
6829651
Name [?]:
3-(3-chloro-4-methoxy-phenyl)-1-[(2-chlorophenyl)methyl]-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
COc1ccc(cc1Cl)NC(=S)N(Cc2ccc[nH+]c2)Cc3ccccc3Cl
InChi [?]:
InChI=1/C21H19Cl2N3OS/c1-27-20-9-8-17(11-19(20)23)25-21(28)26(13-15-5-4-10-24-12-15)14-16-6-2-3-7-18(16)22/h2-12H,13-14H2,1H3,(H,25,28)/p+1
InChi Info:
AuxInfo=1/1/N:1,24,25,17,16,23,26,5,4,18,7,20,14,21,15,22,6,27,8,3,11,28,9,19,10,13,2,12/rA:28nCOCCCCCCClNCSNCCCCCN+CCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20Cl2N3OS+ |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.5778 |
Area: | 639.007 |
Solvation: | -36.553 |
Coulombic: | -19.9039 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 433.375 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.58 |
LogP (Chemaxon): | 5.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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