Chemical ID: 6320219

COc1ccc(cc1)CN(Cc2ccccc2)C(=S)Nc3ccc4c(c3)OCO4
Chemical ID:
6320219
Name [?]:
3-benzo[1,3]dioxol-5-yl-1-benzyl-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
COc1ccc(cc1)CN(Cc2ccccc2)C(=S)Nc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C23H22N2O3S/c1-26-20-10-7-18(8-11-20)15-25(14-17-5-3-2-4-6-17)23(29)24-19-9-12-21-22(13-19)28-16-27-21/h2-13H,14-16H2,1H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,17,5,7,22,4,8,23,26,11,9,28,12,6,21,3,24,25,18,20,10,2,29,27,19/E:(3,4)(5,6)(7,8)(10,11)/rA:29nCOCCCCCCCNCCCCCCCCSNCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s10;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H22N2O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.6578
Area:612.754
Solvation:-4.66105
Coulombic:-45.3087
Bond Count [?]
All:32
Single:22
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:406.498
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.35
LogP (Chemaxon):5.31

Name Annotations

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Descriptor Annotations

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