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Chemical ID: 6312700
Chemical ID:
6312700
Name [?]:
3-(2,5-dimethylphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-morpholinopropyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)NC(=S)N(CCCN2CCOCC2)Cc3cccc(c3)F)C
InChi [?]:
InChI=1/C23H30FN3OS/c1-18-7-8-19(2)22(15-18)25-23(29)27(17-20-5-3-6-21(24)16-20)10-4-9-26-11-13-28-14-12-26/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,29,24,13,23,25,3,4,14,12,16,20,17,19,7,27,21,2,5,22,26,6,9,28,8,15,11,18,10/E:(11,12)(13,14)/rA:29nCCCCCCCNCSNCCCNCCOCCCCCCCCCFC/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;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30FN3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0343 |
Area: | 649.969 |
Solvation: | -4.21494 |
Coulombic: | -37.8761 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 415.568 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.6 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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