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Chemical ID: 6175511
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 |
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.
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