Chemical ID: 4766937

c1ccc(cc1)CNC(=S)C(=O)Nc2ccccc2C#N
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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