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Chemical ID: 4689811
Chemical ID:
4689811
Name [?]:
3-amino-5-(cyanomethylsulfanyl)-4-phenyl-thiophene-2-carbonitrile
SMILES [?]:
c1ccc(cc1)c2c(c(sc2SCC#N)C#N)N
InChi [?]:
InChI=1/C13H9N3S2/c14-6-7-17-13-11(9-4-2-1-3-5-9)12(16)10(8-15)18-13/h1-5H,7,16H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,14,13,16,4,9,7,8,11,15,17,18,12,10/E:(2,3)(4,5)/rA:18nCCCCCCCCCSCSCCNCNN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s11;s12;s13;t14;s9;t16;s8;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9N3S2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.54295 |
Area: | 469.261 |
Solvation: | -2.18858 |
Coulombic: | -24.8411 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 271.363 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.16 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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