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Chemical ID: 6313028
Chemical ID:
6313028
Name [?]:
1-cyclopropyl-3-(2,3-dimethylphenyl)-1-(4-pyridylmethyl)thiourea
SMILES [?]:
Cc1cccc(c1C)NC(=S)N(Cc2ccncc2)C3CC3
InChi [?]:
InChI=1/C18H21N3S/c1-13-4-3-5-17(14(13)2)20-18(22)21(16-6-7-16)12-15-8-10-19-11-9-15/h3-5,8-11,16H,6-7,12H2,1-2H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,8,4,3,5,21,22,15,19,16,18,13,2,7,14,20,6,10,17,9,12,11/E:(6,7)(8,9)(10,11)/rA:22nCCCCCCCCNCSNCCCCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.61 |
Area: | 502.455 |
Solvation: | -1.95137 |
Coulombic: | -24.8914 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 311.446 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.92 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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