Chemical ID: 6290458

Cc1ccc(c(c1)NC(=S)N(Cc2ccc(cc2)C(C)C)Cc3cccnc3)OC
Chemical ID:
6290458
Name [?]:
1-[(4-isopropylphenyl)methyl]-3-(2-methoxy-5-methyl-phenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)NC(=S)N(Cc2ccc(cc2)C(C)C)Cc3cccnc3)OC
InChi [?]:
InChI=1/C25H29N3OS/c1-18(2)22-10-8-20(9-11-22)16-28(17-21-6-5-13-26-15-21)25(30)27-23-14-19(3)7-12-24(23)29-4/h5-15,18H,16-17H2,1-4H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:20,21,1,30,25,24,3,14,18,15,17,4,26,7,28,12,22,19,2,13,23,16,6,5,9,27,8,11,29,10/E:(1,2)(8,9)(10,11)/rA:30nCCCCCCCNCSNCCCCCCCCCCCCCCCNCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;s11;s22;s23;d24;s25;d26;d23s27;s5;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H29N3OS
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.7483
Area:660.714
Solvation:-3.76951
Coulombic:-34.2839
Bond Count [?]
All:32
Single:22
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:419.583
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.18
LogP (Chemaxon):5.98

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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