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Chemical ID: 3853027
Chemical ID:
3853027
Name [?]:
1-cyclopentyl-3-(4-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILES [?]:
Cc1ccc2cc(c(=O)[nH]c2c1)CN(C3CCCC3)C(=S)Nc4ccc(cc4)OC
InChi [?]:
InChI=1/C24H27N3O2S/c1-16-7-8-17-14-18(23(28)26-22(17)13-16)15-27(20-5-3-4-6-20)24(30)25-19-9-11-21(29-2)12-10-19/h7-14,20H,3-6,15H2,1-2H3,(H,25,30)(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,30,17,18,16,19,3,4,24,28,25,27,12,6,13,2,5,7,23,15,26,11,8,20,22,10,14,9,29,21/E:(3,4)(5,6)(9,10)(11,12)/rA:30nCCCCCCCCONCCCNCCCCCCSNCCCCCCOC/rB:s1;s2;d3;s4;s5;d6;s7;d8;s8;d5s10;d2s11;s7;s13;s14;s15;s16;s17;s15s18;s14;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2697 |
Area: | 623.403 |
Solvation: | -3.31536 |
Coulombic: | -49.5575 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 421.556 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.71 |
LogP (Chemaxon): | 5.4 |
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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