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Chemical ID: 6623074
Chemical ID:
6623074
Name [?]:
N-phenyl-4H-thiatriazol-5-imine
SMILES [?]:
c1ccc(cc1)N=c2[nH]nns2
InChi [?]:
InChI=1/C7H6N4S/c1-2-4-6(5-3-1)8-7-9-10-11-12-7/h1-5H,(H,8,9,11)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,8,7,9,10,11,12/E:(2,3)(4,5)/rA:12nCCCCCCNCNNNS/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s8s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6N4S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.18689 |
Area: | 336.257 |
Solvation: | -1.21953 |
Coulombic: | -15.7717 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 178.215 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.58 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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