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Chemical ID: 6175656
Chemical ID:
6175656
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-thiourea
SMILES [?]:
COc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C23H21FN2O3S/c1-27-20-9-7-19(8-10-20)25-23(30)26(13-16-2-5-18(24)6-3-16)14-17-4-11-21-22(12-17)29-15-28-21/h2-12H,13-15H2,1H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,15,19,23,16,18,5,7,4,8,24,27,13,21,29,14,22,17,6,3,25,26,10,20,9,12,2,30,28,11/E:(2,3)(5,6)(7,8)(9,10)/rA:30nCOCCCCCCNCSNCCCCCCCFCCCCCCCOCO/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;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21FN2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.048 |
Area: | 622.391 |
Solvation: | -5.51175 |
Coulombic: | -48.3661 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.489 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.51 |
LogP (Chemaxon): | 5.45 |
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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