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Chemical ID: 6175544
Chemical ID:
6175544
Name [?]:
1-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
COc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)Br)Cc3cccnc3
InChi [?]:
InChI=1/C21H20BrN3OS/c1-26-20-10-8-19(9-11-20)24-21(27)25(15-17-3-2-12-23-13-17)14-16-4-6-18(22)7-5-16/h2-13H,14-15H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,24,23,15,19,16,18,5,7,4,8,25,27,13,21,14,22,17,6,3,10,20,26,9,12,2,11/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCOCCCCCCNCSNCCCCCCCBrCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20BrN3OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3975 |
Area: | 604.344 |
Solvation: | -3.71114 |
Coulombic: | -33.078 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.373 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.13 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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