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Chemical ID: 5730135
Chemical ID:
5730135
Name [?]:
N-[4-(allylthiocarbamoylaminoiminomethyl)phenyl]acetamide
SMILES [?]:
CC(=O)Nc1ccc(cc1)C=NNC(=S)NCC=C
InChi [?]:
InChI=1/C13H16N4OS/c1-3-8-14-13(19)17-15-9-11-4-6-12(7-5-11)16-10(2)18/h3-7,9H,1,8H2,2H3,(H,16,18)(H2,14,17,19)
InChi Info:
AuxInfo=1/1/N:19,1,18,7,9,6,10,17,11,2,8,5,14,16,12,4,13,3,15/E:(4,5)(6,7)/rA:19nCCONCCCCCCCNNCSNCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;s16;s17;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N4OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.51335 |
Area: | 499.623 |
Solvation: | -2.97722 |
Coulombic: | -43.3976 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 276.358 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.67 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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