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Chemical ID: 6316371
Chemical ID:
6316371
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-1-(1-cyclohex-3-enylmethyl)-3-(3-methoxyphenyl)-thiourea
SMILES [?]:
COc1cccc(c1)NC(=S)N(Cc2ccc3c(c2)OCO3)CC4CCC=CC4
InChi [?]:
InChI=1/C23H26N2O3S/c1-26-20-9-5-8-19(13-20)24-23(29)25(14-17-6-3-2-4-7-17)15-18-10-11-21-22(12-18)28-16-27-21/h2-3,5,8-13,17H,4,6-7,14-16H2,1H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,27,28,26,5,29,25,6,4,15,16,19,8,23,13,21,24,14,7,3,17,18,10,9,12,2,22,20,11/rA:29cCOCCCCCCNCSNCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s12;s23;s24;s25;s26;d27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3296 |
Area: | 626.359 |
Solvation: | -4.3294 |
Coulombic: | -45.5348 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.57 |
LogP (Chemaxon): | 5.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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