Chemical ID: 6803382

Cc1ccccc1NC(=S)N(CC[NH+]2CCOCC2)Cc3ccccc3F
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

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Descriptor Annotations

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