Chemical ID: 6290459

CCc1ccc(cc1)CN(Cc2cccnc2)C(=S)Nc3cc(ccc3OC)C
Chemical ID:
6290459
Name [?]:
1-[(4-ethylphenyl)methyl]-3-(2-methoxy-5-methyl-phenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
CCc1ccc(cc1)CN(Cc2cccnc2)C(=S)Nc3cc(ccc3OC)C
InChi [?]:
InChI=1/C24H27N3OS/c1-4-19-8-10-20(11-9-19)16-27(17-21-6-5-13-25-15-21)24(29)26-22-14-18(2)7-12-23(22)28-3/h5-15H,4,16-17H2,1-3H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,29,28,2,14,13,24,4,8,5,7,25,15,22,17,9,11,23,3,6,12,21,26,18,16,20,10,27,19/E:(8,9)(10,11)/rA:29nCCCCCCCCCNCCCCCNCCSNCCCCCCOCC/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;s26;s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27N3OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.1694
Area:638.319
Solvation:-3.78863
Coulombic:-33.9459
Bond Count [?]
All:31
Single:21
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:405.557
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.67
LogP (Chemaxon):5.65

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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