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Chemical ID: 6290125
Chemical ID:
6290125
Name [?]:
3-(2-methoxy-4-methyl-phenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccc(cc2)OC)Cc3cccnc3
InChi [?]:
InChI=1/C23H25N3O2S/c1-17-6-11-21(22(13-17)28-3)25-23(29)26(16-19-5-4-12-24-14-19)15-18-7-9-20(27-2)10-8-18/h4-14H,15-16H2,1-3H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,22,9,26,25,3,16,20,17,19,4,27,7,29,14,23,2,15,24,18,5,6,11,28,10,13,21,8,12/E:(7,8)(9,10)/rA:29nCCCCCCCOCNCSNCCCCCCCOCCCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s13;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5983 |
Area: | 628.575 |
Solvation: | -5.11604 |
Coulombic: | -40.1251 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 407.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.69 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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