Chemical ID: 6312727

Cc1ccc(c(c1)NC(=S)N(Cc2ccc3c(c2)OCO3)CC4CCC=CC4)Cl
Chemical ID:
6312727
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-3-(2-chloro-5-methyl-phenyl)-1-(1-cyclohex-3-enylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)NC(=S)N(Cc2ccc3c(c2)OCO3)CC4CCC=CC4)Cl
InChi [?]:
InChI=1/C23H25ClN2O2S/c1-16-7-9-19(24)20(11-16)25-23(29)26(13-17-5-3-2-4-6-17)14-18-8-10-21-22(12-18)28-15-27-21/h2-3,7-12,17H,4-6,13-15H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,26,27,25,28,24,3,14,4,15,7,18,22,12,20,2,23,13,5,6,16,17,9,29,8,11,21,19,10/rA:29cCCCCCCCNCSNCCCCCCCOCOCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s11;s22;s23;s24;s25;d26;s23s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H25ClN2O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:12.7051
Area:625.833
Solvation:-2.94078
Coulombic:-39.6231
Bond Count [?]
All:32
Single:24
Double:8
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:428.976
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.71
LogP (Chemaxon):5.76

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Descriptor Annotations

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