Chemical ID: 4689811

c1ccc(cc1)c2c(c(sc2SCC#N)C#N)N
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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