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Chemical ID: 6311973
Chemical ID:
6311973
Name [?]:
1-cyclopentyl-3-(2-ethylphenyl)-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
SMILES [?]:
CCc1ccccc1NC(=S)N(Cc2ccc(c(c2OC)OC)OC)C3CCCC3
InChi [?]:
InChI=1/C24H32N2O3S/c1-5-17-10-6-9-13-20(17)25-24(30)26(19-11-7-8-12-19)16-18-14-15-21(27-2)23(29-4)22(18)28-3/h6,9-10,13-15,19H,5,7-8,11-12,16H2,1-4H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,25,21,23,2,5,28,29,6,4,27,30,7,15,16,13,3,14,26,8,17,19,18,10,9,12,24,20,22,11/E:(7,8)(11,12)/rA:30nCCCCCCCCNCSNCCCCCCCOCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;s20;s18;s22;s17;s24;s12;s26;s27;s28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H32N2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.269 |
Area: | 594.205 |
Solvation: | -4.58608 |
Coulombic: | -44.5553 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 428.589 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.75 |
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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