Chemical ID: 6316371

COc1cccc(c1)NC(=S)N(Cc2ccc3c(c2)OCO3)CC4CCC=CC4
Chemical ID:
6316371
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-1-(1-cyclohex-3-enylmethyl)-3-(3-methoxyphenyl)-thiourea
SMILES [?]:
COc1cccc(c1)NC(=S)N(Cc2ccc3c(c2)OCO3)CC4CCC=CC4
InChi [?]:
InChI=1/C23H26N2O3S/c1-26-20-9-5-8-19(13-20)24-23(29)25(14-17-6-3-2-4-7-17)15-18-10-11-21-22(12-18)28-16-27-21/h2-3,5,8-13,17H,4,6-7,14-16H2,1H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,27,28,26,5,29,25,6,4,15,16,19,8,23,13,21,24,14,7,3,17,18,10,9,12,2,22,20,11/rA:29cCOCCCCCCNCSNCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s12;s23;s24;s25;s26;d27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H26N2O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:11.3296
Area:626.359
Solvation:-4.3294
Coulombic:-45.5348
Bond Count [?]
All:32
Single:24
Double:8
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:410.53
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.57
LogP (Chemaxon):5.17

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Descriptor Annotations

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