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Chemical ID: 6290123
Chemical ID:
6290123
Name [?]:
1-[(4-isopropylphenyl)methyl]-3-(2-methoxy-4-methyl-phenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccc(cc2)C(C)C)Cc3cccnc3
InChi [?]:
InChI=1/C25H29N3OS/c1-18(2)22-10-8-20(9-11-22)16-28(17-21-6-5-13-26-15-21)25(30)27-23-12-7-19(3)14-24(23)29-4/h5-15,18H,16-17H2,1-4H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:22,23,1,9,27,26,3,16,20,17,19,4,28,7,30,14,24,21,2,15,25,18,5,6,11,29,10,13,8,12/E:(1,2)(8,9)(10,11)/rA:30nCCCCCCCOCNCSNCCCCCCCCCCCCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s21;s13;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6884 |
Area: | 657.672 |
Solvation: | -3.75343 |
Coulombic: | -34.3011 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 419.583 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.18 |
LogP (Chemaxon): | 5.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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