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Chemical ID: 5225006
Chemical ID:
5225006
Name [?]:
3-phenyl-1-[1-(2-pyridyl)ethylideneamino]thiourea
SMILES [?]:
CC(=NNC(=S)Nc1ccccc1)c2ccccn2
InChi [?]:
InChI=1/C14H14N4S/c1-11(13-9-5-6-10-15-13)17-18-14(19)16-12-7-3-2-4-8-12/h2-10H,1H3,(H2,16,18,19)
InChi Info:
AuxInfo=1/1/N:1,11,10,12,16,17,9,13,15,18,2,8,14,5,19,7,3,4,6/E:(3,4)(7,8)/rA:19nCCNNCSNCCCCCCCCCCCN/rB:s1;w2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s2;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14N4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.88873 |
Area: | 475.56 |
Solvation: | -2.00027 |
Coulombic: | -29.1082 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 270.354 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.34 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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