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Chemical ID: 6175502
Chemical ID:
6175502
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-thiourea
SMILES [?]:
COc1cccc(c1)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C23H21FN2O3S/c1-27-20-4-2-3-19(12-20)25-23(30)26(13-16-5-8-18(24)9-6-16)14-17-7-10-21-22(11-17)29-15-28-21/h2-12H,13-15H2,1H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,15,19,23,16,18,24,27,8,13,21,29,14,22,17,7,3,25,26,10,20,9,12,2,30,28,11/E:(5,6)(8,9)/rA:30nCOCCCCCCNCSNCCCCCCCFCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;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: | 10.0398 |
Area: | 623.599 |
Solvation: | -5.55021 |
Coulombic: | -48.4775 |
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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