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Chemical ID: 6312206
Chemical ID:
6312206
Name [?]:
3-(3,4-dimethylphenyl)-1-(3-morpholinopropyl)-1-(p-tolylmethyl)thiourea
SMILES [?]:
Cc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3ccc(c(c3)C)C
InChi [?]:
InChI=1/C24H33N3OS/c1-19-5-8-22(9-6-19)18-27(12-4-11-26-13-15-28-16-14-26)24(29)25-23-10-7-20(2)21(3)17-23/h5-10,17H,4,11-16,18H2,1-3H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,29,28,11,3,7,24,4,6,23,12,10,14,18,15,17,27,8,2,25,26,5,22,19,21,13,9,16,20/E:(5,6)(8,9)(13,14)(15,16)/rA:29nCCCCCCCCNCCCNCCOCCCSNCCCCCCCC/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;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H33N3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1201 |
Area: | 661.104 |
Solvation: | -3.40749 |
Coulombic: | -34.4593 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 411.604 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.09 |
LogP (Chemaxon): | 5.19 |
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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