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Chemical ID: 5815851
Chemical ID:
5815851
Name [?]:
1-benzyl-1-isopropyl-3-(3-pyridyl)thiourea
SMILES [?]:
CC(C)N(Cc1ccccc1)C(=S)Nc2cccnc2
InChi [?]:
InChI=1/C16H19N3S/c1-13(2)19(12-14-7-4-3-5-8-14)16(20)18-15-9-6-10-17-11-15/h3-11,13H,12H2,1-2H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,3,9,8,10,17,7,11,16,18,20,5,2,6,15,12,19,14,4,13/E:(1,2)(4,5)(7,8)/rA:20nCCCNCCCCCCCCSNCCCCNC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s4;d12;s12;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19N3S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.8828 |
Area: | 464.334 |
Solvation: | -1.72554 |
Coulombic: | -26.2369 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 285.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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