Chemical ID: 3853027

Cc1ccc2cc(c(=O)[nH]c2c1)CN(C3CCCC3)C(=S)Nc4ccc(cc4)OC
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

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