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Chemical ID: 6426413
Chemical ID:
6426413
Name [?]:
2-anilino-2-(2-thienyl)propanenitrile
SMILES [?]:
CC(C#N)(c1cccs1)Nc2ccccc2
InChi [?]:
InChI=1/C13H12N2S/c1-13(10-14,12-8-5-9-16-12)15-11-6-3-2-4-7-11/h2-9,15H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,7,12,16,6,8,3,11,5,2,4,10,9/E:(3,4)(6,7)/rA:16cCCCNCCCCSNCCCCCC/rB:s1;s2;t3;s2;d5;s6;d7;s5s8;s2;s10;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N2S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.15224 |
Area: | 394.36 |
Solvation: | -1.70677 |
Coulombic: | -18.3083 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 228.314 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.31 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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