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Chemical ID: 6710370
Chemical ID:
6710370
Name [?]:
N-phenyl-2-(1H-pyridin-5-yl)piperidine-1-carbothioamide
SMILES [?]:
c1ccc(cc1)NC(=S)N2CCCCC2c3ccc[nH+]c3
InChi [?]:
InChI=1/C17H19N3S/c21-17(19-15-8-2-1-3-9-15)20-12-5-4-10-16(20)14-7-6-11-18-13-14/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,19,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,13,12,18,17,3,5,14,19,11,21,16,4,15,8,20,7,10,9/E:(2,3)(8,9)/rA:21cCCCCCCNCSNCCCCCCCCCN+C/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;s10s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N3S+ |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.7746 |
Area: | 446.485 |
Solvation: | -32.9368 |
Coulombic: | -13.1665 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 298.427 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.68 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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