Chemical ID: 6175511

CC(C)(C)c1ccc(cc1)CN(Cc2cccnc2)C(=S)Nc3ccc(cc3)OC
Chemical ID:
6175511
Name [?]:
3-(4-methoxyphenyl)-1-(3-pyridylmethyl)-1-[(4-tert-butylphenyl)methyl]thiourea
SMILES [?]:
CC(C)(C)c1ccc(cc1)CN(Cc2cccnc2)C(=S)Nc3ccc(cc3)OC
InChi [?]:
InChI=1/C25H29N3OS/c1-25(2,3)21-9-7-19(8-10-21)17-28(18-20-6-5-15-26-16-20)24(30)27-22-11-13-23(29-4)14-12-22/h5-16H,17-18H2,1-4H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,3,4,30,16,15,7,9,6,10,24,28,25,27,17,19,11,13,8,14,5,23,26,20,2,18,22,12,29,21/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)/rA:30nCCCCCCCCCCCNCCCCCNCCSNCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;d15;s16;d17;d14s18;s12;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H29N3OS
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.5324
Area:653.432
Solvation:-3.80337
Coulombic:-33.8355
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:6.15
LogP (Chemaxon):5.94

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Descriptor Annotations

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