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Chemical ID: 6317134
Chemical ID:
6317134
Name [?]:
3-(3,5-dimethylphenyl)-1-(3-morpholinopropyl)-1-(4-pyridylmethyl)thiourea
SMILES [?]:
Cc1cc(cc(c1)NC(=S)N(CCCN2CCOCC2)Cc3ccncc3)C
InChi [?]:
InChI=1/C22H30N4OS/c1-18-14-19(2)16-21(15-18)24-22(28)26(17-20-4-6-23-7-5-20)9-3-8-25-10-12-27-13-11-25/h4-7,14-16H,3,8-13,17H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,28,13,23,27,24,26,14,12,16,20,17,19,3,7,5,21,2,4,22,6,9,25,8,15,11,18,10/E:(1,2)(4,5)(6,7)(10,11)(12,13)(15,16)(18,19)/rA:28nCCCCCCCNCSNCCCNCCOCCCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s11;s21;s22;d23;s24;d25;d22s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30N4OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0367 |
Area: | 645.969 |
Solvation: | -4.1125 |
Coulombic: | -37.2936 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.566 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.4 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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