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Chemical ID: 6729984
Chemical ID:
6729984
Name [?]:
N-(3-chloro-2-methyl-phenyl)-2-(1H-pyridin-5-yl)piperidine-1-carbothioamide
SMILES [?]:
Cc1c(cccc1Cl)NC(=S)N2CCCCC2c3ccc[nH+]c3
InChi [?]:
InChI=1/C18H20ClN3S/c1-13-15(19)7-4-8-16(13)21-18(23)22-11-3-2-9-17(22)14-6-5-10-20-12-14/h4-8,10,12,17H,2-3,9,11H2,1H3,(H,21,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,15,14,5,20,19,6,4,16,21,13,23,2,18,7,3,17,10,8,22,9,12,11/rA:23cCCCCCCCClNCSNCCCCCCCCCN+C/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;s14;s15;s12s16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21ClN3S+ |
All Atoms: | 44 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.2099 |
Area: | 487.556 |
Solvation: | -33.3988 |
Coulombic: | -12.463 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 346.898 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.53 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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