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Chemical ID: 6175560
Chemical ID:
6175560
Name [?]:
1-[(2-chloro-6-fluoro-phenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILES [?]:
COc1ccc(cc1)CN(Cc2c(cccc2Cl)F)C(=S)Nc3ccc(cc3)OC
InChi [?]:
InChI=1/C23H22ClFN2O2S/c1-28-18-10-6-16(7-11-18)14-27(15-20-21(24)4-3-5-22(20)25)23(30)26-17-8-12-19(29-2)13-9-17/h3-13H,14-15H2,1-2H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,30,15,16,14,5,7,24,28,4,8,25,27,9,11,6,23,3,26,12,17,13,20,18,19,22,10,2,29,21/E:(6,7)(8,9)(10,11)(12,13)/rA:30nCOCCCCCCCNCCCCCCCClFCSNCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s13;s10;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22ClFN2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.552 |
Area: | 609.41 |
Solvation: | -4.68329 |
Coulombic: | -40.4476 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 444.95 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.29 |
LogP (Chemaxon): | 6.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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