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Chemical ID: 4340904
Chemical ID:
4340904
Name [?]:
3-benzyl-1-(4-ethoxyphenyl)-thiourea
SMILES [?]:
CCOc1ccc(cc1)NC(=S)NCc2ccccc2
InChi [?]:
InChI=1/C16H18N2OS/c1-2-19-15-10-8-14(9-11-15)18-16(20)17-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,19,16,20,6,8,5,9,14,15,7,4,11,13,10,3,12/E:(4,5)(6,7)(8,9)(10,11)/rA:20nCCOCCCCCCNCSNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N2OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.091 |
Area: | 503.146 |
Solvation: | -2.48761 |
Coulombic: | -33.9019 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 286.393 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.74 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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