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Chemical ID: 5815146
Chemical ID:
5815146
Name [?]:
1-ethyl-3-phenethyl-1-(4-pyridylmethyl)thiourea
SMILES [?]:
CCN(Cc1ccncc1)C(=S)NCCc2ccccc2
InChi [?]:
InChI=1/C17H21N3S/c1-2-20(14-16-8-11-18-12-9-16)17(21)19-13-10-15-6-4-3-5-7-15/h3-9,11-12H,2,10,13-14H2,1H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,19,18,20,17,21,6,10,15,7,9,14,4,16,5,11,8,13,3,12/E:(4,5)(6,7)(8,9)(11,12)/rA:21nCCNCCCCNCCCSNCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s3;d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21N3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9523 |
Area: | 524.567 |
Solvation: | -2.16182 |
Coulombic: | -26.3976 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 299.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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