Chemical ID: 6175548

COc1ccc(cc1)CN(Cc2ccc3c(c2)OCO3)C(=S)Nc4ccc(cc4)OC
Chemical ID:
6175548
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
COc1ccc(cc1)CN(Cc2ccc3c(c2)OCO3)C(=S)Nc4ccc(cc4)OC
InChi [?]:
InChI=1/C24H24N2O4S/c1-27-20-8-3-17(4-9-20)14-26(15-18-5-12-22-23(13-18)30-16-29-22)24(31)25-19-6-10-21(28-2)11-7-19/h3-13H,14-16H2,1-2H3,(H,25,31)
InChi Info:
AuxInfo=1/1/N:1,31,5,7,13,25,29,4,8,26,28,14,17,9,11,19,6,12,24,3,27,15,16,21,23,10,2,30,20,18,22/E:(3,4)(6,7)(8,9)(10,11)/rA:31nCOCCCCCCCNCCCCCCCOCOCSNCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H24N2O4S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:10.2334
Area:652.867
Solvation:-6.08825
Coulombic:-51.5351
Bond Count [?]
All:34
Single:24
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:436.524
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.26
LogP (Chemaxon):5.06

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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