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Chemical ID: 6705351
Chemical ID:
6705351
Name [?]:
(4-ethyl-2,3,5,6-tetrahydropyrazin-1-yl)-(4-methoxyphenyl)-methanethione
SMILES [?]:
CC[NH+]1CCN(CC1)C(=S)c2ccc(cc2)OC
InChi [?]:
InChI=1/C14H20N2OS/c1-3-15-8-10-16(11-9-15)14(18)12-4-6-13(17-2)7-5-12/h4-7H,3,8-11H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,18,2,12,16,13,15,4,8,5,7,11,14,9,3,6,17,10/E:(4,5)(6,7)(8,9)(10,11)/rA:18nCCN+CCNCCCSCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21N2OS+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.9097 |
Area: | 453.633 |
Solvation: | -32.2505 |
Coulombic: | 13.9011 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 265.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.48 |
LogP (Chemaxon): | 1.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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