Chemical ID: 6290657

COc1ccc(cc1)CN(Cc2cccc(c2)Br)C(=S)Nc3ccc(cc3OC)OC
Chemical ID:
6290657
Name [?]:
1-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
COc1ccc(cc1)CN(Cc2cccc(c2)Br)C(=S)Nc3ccc(cc3OC)OC
InChi [?]:
InChI=1/C24H25BrN2O3S/c1-28-20-9-7-17(8-10-20)15-27(16-18-5-4-6-19(25)13-18)24(31)26-22-12-11-21(29-2)14-23(22)30-3/h4-14H,15-16H2,1-3H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,31,29,14,13,15,5,7,4,8,24,23,17,26,9,11,6,12,16,3,25,22,27,19,18,21,10,2,30,28,20/E:(7,8)(9,10)/rA:31nCOCCCCCCCNCCCCCCCBrCSNCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s10;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H25BrN2O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.4143
Area:675.741
Solvation:-5.47921
Coulombic:-43.5959
Bond Count [?]
All:33
Single:23
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:501.437
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:6.22
LogP (Chemaxon):5.91

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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