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Chemical ID: 6316605
Chemical ID:
6316605
Name [?]:
1-cyclopentyl-3-(2,6-diethylphenyl)-1-[(2-methoxyphenyl)methyl]thiourea
SMILES [?]:
CCc1cccc(c1NC(=S)N(Cc2ccccc2OC)C3CCCC3)CC
InChi [?]:
InChI=1/C24H32N2OS/c1-4-18-12-10-13-19(5-2)23(18)25-24(28)26(21-14-7-8-15-21)17-20-11-6-9-16-22(20)27-3/h6,9-13,16,21H,4-5,7-8,14-15,17H2,1-3H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,28,21,2,27,16,24,25,17,5,15,4,6,23,26,18,13,3,7,14,22,19,8,10,9,12,20,11/E:(1,2)(4,5)(7,8)(12,13)(14,15)(18,19)/rA:28nCCCCCCCCNCSNCCCCCCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;s20;s12;s22;s23;s24;s22s25;s7;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H32N2OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3253 |
Area: | 538.968 |
Solvation: | -2.14886 |
Coulombic: | -30.1798 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.59 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.52 |
LogP (Chemaxon): | 5.47 |
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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