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Chemical ID: 6193741
Chemical ID:
6193741
Name [?]:
N-(2,5-dimethoxyphenyl)-2-(3-pyridyl)piperidine-1-carbothioamide
SMILES [?]:
COc1ccc(c(c1)NC(=S)N2CCCCC2c3cccnc3)OC
InChi [?]:
InChI=1/C19H23N3O2S/c1-23-15-8-9-18(24-2)16(12-15)21-19(25)22-11-4-3-7-17(22)14-6-5-10-20-13-14/h5-6,8-10,12-13,17H,3-4,7,11H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,25,15,14,20,19,16,4,5,21,13,8,23,18,3,7,17,6,10,22,9,12,2,24,11/rA:25cCOCCCCCCNCSNCCCCCCCCCNCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;s15;s12s16;s17;s18;d19;s20;d21;d18s22;s6;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.46165 |
Area: | 509.336 |
Solvation: | -4.27175 |
Coulombic: | -38.5964 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 357.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.51 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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