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Chemical ID: 3853029
Chemical ID:
3853029
Name [?]:
1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILES [?]:
CCOc1ccc(cc1)NC(=S)N(Cc2cc3ccc(cc3[nH]c2=O)C)C4CCCC4
InChi [?]:
InChI=1/C25H29N3O2S/c1-3-30-22-12-10-20(11-13-22)26-25(31)28(21-6-4-5-7-21)16-19-15-18-9-8-17(2)14-23(18)27-24(19)29/h8-15,21H,3-7,16H2,1-2H3,(H,26,31)(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,26,2,29,30,28,31,19,18,6,8,5,9,21,16,14,20,17,15,7,27,4,22,24,11,10,23,13,25,3,12/E:(4,5)(6,7)(10,11)(12,13)/rA:31nCCOCCCCCCNCSNCCCCCCCCCNCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;s17;d18;s19;d20;d17s21;s22;s15s23;d24;s20;s13;s27;s28;s29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5115 |
Area: | 643.469 |
Solvation: | -3.57525 |
Coulombic: | -49.2221 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 435.583 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.14 |
LogP (Chemaxon): | 5.74 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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