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Chemical ID: 6316303
Chemical ID:
6316303
Name [?]:
3-(4-chloro-2-methoxy-phenyl)-1-cyclopropyl-1-(3-pyridylmethyl)thiourea
SMILES [?]:
COc1cc(ccc1NC(=S)N(Cc2cccnc2)C3CC3)Cl
InChi [?]:
InChI=1/C17H18ClN3OS/c1-22-16-9-13(18)4-7-15(16)20-17(23)21(14-5-6-14)11-12-3-2-8-19-10-12/h2-4,7-10,14H,5-6,11H2,1H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,16,15,6,21,22,7,17,4,19,13,14,5,20,8,3,10,23,18,9,12,2,11/E:(5,6)/rA:23nCOCCCCCCNCSNCCCCCNCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s20s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18ClN3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3538 |
Area: | 534.376 |
Solvation: | -3.0056 |
Coulombic: | -32.4739 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 347.863 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.79 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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