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Chemical ID: 6803382
Chemical ID:
6803382
Name [?]:
1-[(2-fluorophenyl)methyl]-3-(o-tolyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]thiourea
SMILES [?]:
Cc1ccccc1NC(=S)N(CC[NH+]2CCOCC2)Cc3ccccc3F
InChi [?]:
InChI=1/C21H26FN3OS/c1-17-6-2-5-9-20(17)23-21(27)25(11-10-24-12-14-26-15-13-24)16-18-7-3-4-8-19(18)22/h2-9H,10-16H2,1H3,(H,23,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,4,23,24,5,3,22,25,6,13,12,15,19,16,18,20,2,21,26,7,9,27,8,14,11,17,10/E:(12,13)(14,15)/rA:27nCCCCCCCNCSNCCN+CCOCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s14s18;s11;s20;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27FN3OS+ |
All Atoms: | 54 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.1914 |
Area: | 588.981 |
Solvation: | -32.9159 |
Coulombic: | -2.87157 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 388.523 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.8 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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