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Chemical ID: 6290498
Chemical ID:
6290498
Name [?]:
3-(2-methoxy-5-methyl-phenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
Cc1ccc(c(c1)NC(=S)N(Cc2ccc(cc2)OC)Cc3ccc(cc3)OC)OC
InChi [?]:
InChI=1/C25H28N2O3S/c1-18-5-14-24(30-4)23(15-18)26-25(31)27(16-19-6-10-21(28-2)11-7-19)17-20-8-12-22(29-3)13-9-20/h5-15H,16-17H2,1-4H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,20,29,31,3,14,18,23,27,15,17,24,26,4,7,12,21,2,13,22,16,25,6,5,9,8,11,19,28,30,10/E:(2,3)(6,7,8,9)(10,11,12,13)(16,17)(19,20)(21,22)(28,29)/rA:31nCCCCCCCNCSNCCCCCCCOCCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;s21;s22;d23;s24;d25;d22s26;s25;s28;s5;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.872 |
Area: | 670.943 |
Solvation: | -5.90154 |
Coulombic: | -43.4689 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 436.568 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.86 |
LogP (Chemaxon): | 5.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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