Chemical ID: 6290123

Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccc(cc2)C(C)C)Cc3cccnc3
Chemical ID:
6290123
Name [?]:
1-[(4-isopropylphenyl)methyl]-3-(2-methoxy-4-methyl-phenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccc(cc2)C(C)C)Cc3cccnc3
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)27-23-12-7-19(3)14-24(23)29-4/h5-15,18H,16-17H2,1-4H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:22,23,1,9,27,26,3,16,20,17,19,4,28,7,30,14,24,21,2,15,25,18,5,6,11,29,10,13,8,12/E:(1,2)(8,9)(10,11)/rA:30nCCCCCCCOCNCSNCCCCCCCCCCCCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s21;s13;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H29N3OS
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.6884
Area:657.672
Solvation:-3.75343
Coulombic:-34.3011
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue