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Chemical ID: 6312706
Chemical ID:
6312706
Name [?]:
1-(3-morpholinopropyl)-3-(m-tolyl)-1-(4-pyridylmethyl)thiourea
SMILES [?]:
Cc1cccc(c1)NC(=S)N(CCCN2CCOCC2)Cc3ccncc3
InChi [?]:
InChI=1/C21H28N4OS/c1-18-4-2-5-20(16-18)23-21(27)25(17-19-6-8-22-9-7-19)11-3-10-24-12-14-26-15-13-24/h2,4-9,16H,3,10-15,17H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,4,13,3,5,23,27,24,26,14,12,16,20,17,19,7,21,2,22,6,9,25,8,15,11,18,10/E:(6,7)(8,9)(12,13)(14,15)/rA:27nCCCCCCCNCSNCCCNCCOCCCCCCNCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N4OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4436 |
Area: | 622.838 |
Solvation: | -4.12734 |
Coulombic: | -37.504 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 384.539 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.96 |
LogP (Chemaxon): | 2.95 |
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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