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Chemical ID: 4766937
Chemical ID:
4766937
Name [?]:
2-benzylamino-N-(2-cyanophenyl)-2-thioxo-acetamide
SMILES [?]:
c1ccc(cc1)CNC(=S)C(=O)Nc2ccccc2C#N
InChi [?]:
InChI=1/C16H13N3OS/c17-10-13-8-4-5-9-14(13)19-15(20)16(21)18-11-12-6-2-1-3-7-12/h1-9H,11H2,(H,18,21)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,16,3,5,18,15,20,7,4,19,14,11,9,21,8,13,12,10/E:(2,3)(6,7)/rA:21nCCCCCCCNCSCONCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8637 |
Area: | 512.743 |
Solvation: | -1.95486 |
Coulombic: | -41.3381 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 295.36 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.83 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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