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Chemical ID: 6317389
Chemical ID:
6317389
Name [?]:
3-(3-isopropyl-2-methyl-phenyl)-1-(3-morpholinopropyl)-1-(p-tolylmethyl)thiourea
SMILES [?]:
Cc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3cccc(c3C)C(C)C
InChi [?]:
InChI=1/C26H37N3OS/c1-20(2)24-7-5-8-25(22(24)4)27-26(31)29(19-23-11-9-21(3)10-12-23)14-6-13-28-15-17-30-18-16-28/h5,7-12,20H,6,13-19H2,1-4H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:30,31,1,28,24,11,25,23,3,7,4,6,12,10,14,18,15,17,8,29,2,27,5,26,22,19,21,13,9,16,20/E:(1,2)(9,10)(11,12)(15,16)(17,18)/rA:31nCCCCCCCCNCCCNCCOCCCSNCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s9;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s26;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H37N3OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1958 |
Area: | 702.543 |
Solvation: | -3.36782 |
Coulombic: | -35.2226 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 439.658 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.84 |
LogP (Chemaxon): | 5.27 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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