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Chemical ID: 6526098
Chemical ID:
6526098
Name [?]:
3-allyl-1-(4-butoxyphenyl)-thiourea
SMILES [?]:
CCCCOc1ccc(cc1)NC(=S)NCC=C
InChi [?]:
InChI=1/C14H20N2OS/c1-3-5-11-17-13-8-6-12(7-9-13)16-14(18)15-10-4-2/h4,6-9H,2-3,5,10-11H2,1H3,(H2,15,16,18)
InChi Info:
AuxInfo=1/1/N:1,18,2,17,3,8,10,7,11,16,4,9,6,13,15,12,5,14/E:(6,7)(8,9)/rA:18nCCCCOCCCCCCNCSNCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20N2OS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1786 |
Area: | 495.128 |
Solvation: | -2.19962 |
Coulombic: | -34.4909 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 264.387 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.57 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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