Chemical ID: 6646828

c1ccc(cc1)C=CC(=O)Oc2ccc(cc2C=NNC(=S)N)Br
Chemical ID:
6646828
Name [?]:
[4-bromo-2-(thiocarbamoylaminoiminomethyl)phenyl] 3-phenylprop-2-enoate
SMILES [?]:
c1ccc(cc1)C=CC(=O)Oc2ccc(cc2C=NNC(=S)N)Br
InChi [?]:
InChI=1/C17H14BrN3O2S/c18-14-7-8-15(13(10-14)11-20-21-17(19)24)23-16(22)9-6-12-4-2-1-3-5-12/h1-11H,(H3,19,21,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,14,13,8,16,18,4,17,15,12,9,21,24,23,19,20,10,11,22/E:(2,3)(4,5)/rA:24nCCCCCCCCCOOCCCCCCCNNCSNBr/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;w18;s19;s20;d21;s21;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14BrN3O2S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:11.1554
Area:553.881
Solvation:-2.69161
Coulombic:-48.1289
Bond Count [?]
All:25
Single:15
Double:10
Rotors:7
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:404.282
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:4.91
LogP (Chemaxon):4.59

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