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Chemical ID: 6316333
Chemical ID:
6316333
Name [?]:
3-(4-chloro-2-methyl-phenyl)-1-cyclopentyl-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1cc(ccc1NC(=S)N(Cc2cccnc2)C3CCCC3)Cl
InChi [?]:
InChI=1/C19H22ClN3S/c1-14-11-16(20)8-9-18(14)22-19(24)23(17-6-2-3-7-17)13-15-5-4-10-21-12-15/h4-5,8-12,17H,2-3,6-7,13H2,1H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,21,22,15,14,20,23,5,6,16,3,18,12,2,13,4,19,7,9,24,17,8,11,10/E:(2,3)(6,7)/rA:24nCCCCCCCNCSNCCCCCNCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;s21;s19s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22ClN3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5735 |
Area: | 536.684 |
Solvation: | -1.84365 |
Coulombic: | -26.1284 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 359.917 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.82 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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