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Chemical ID: 6317296
Chemical ID:
6317296
Name [?]:
3-(3-chloro-2-methyl-phenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholinoethyl)thiourea
SMILES [?]:
Cc1c(cccc1Cl)NC(=S)N(CCN2CCOCC2)Cc3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C23H30ClN3O3S/c1-17-19(24)5-4-6-20(17)25-23(31)27(10-9-26-11-13-30-14-12-26)16-18-7-8-21(28-2)22(15-18)29-3/h4-8,15H,9-14,16H2,1-3H3,(H,25,31)
InChi Info:
AuxInfo=1/1/N:1,31,29,5,6,4,23,24,14,13,16,20,17,19,27,21,2,22,7,3,25,26,10,8,9,15,12,30,28,18,11/E:(11,12)(13,14)/rA:31nCCCCCCCClNCSNCCNCCOCCCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s15s19;s12;s21;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30ClN3O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6391 |
Area: | 690.376 |
Solvation: | -6.62027 |
Coulombic: | -47.9521 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 464.021 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.83 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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