Chemical ID: 6580351

c1ccc(cc1)CNc2nnc(s2)SCC#N
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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