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Chemical ID: 6580351
Chemical ID:
6580351
Name [?]:
2-[(5-benzylamino-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
SMILES [?]:
c1ccc(cc1)CNc2nnc(s2)SCC#N
InChi [?]:
InChI=1/C11H10N4S2/c12-6-7-16-11-15-14-10(17-11)13-8-9-4-2-1-3-5-9/h1-5H,7-8H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,16,15,7,4,9,12,17,8,10,11,14,13/E:(2,3)(4,5)/rA:17nCCCCCCCNCNNCSSCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s9s12;s12;s14;s15;t16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N4S2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.96929 |
Area: | 475.892 |
Solvation: | -1.92801 |
Coulombic: | -22.044 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 262.356 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.63 |
LogP (Chemaxon): | 2.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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