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Chemical ID: 7494066

Cc1cc(ccc1OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2)Br

Chemical ID:

7494066

Name [?]:

phenethyl 4-[[2-(4-bromo-2-methyl-phenoxy)acetyl]aminothiocarbamoylamino]-4-oxo-butanoate

SMILES [?]:

Cc1cc(ccc1OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2)Br

InChi [?]:

InChI=1/C22H24BrN3O5S/c1-15-13-17(23)7-8-18(15)31-14-20(28)25-26-22(32)24-19(27)9-10-21(29)30-12-11-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,25,28)(H2,24,26,27,32)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,27,31,5,6,19,20,25,24,3,9,2,26,4,7,17,10,21,14,32,16,12,13,18,11,22,23,8,15/E:(3,4)(5,6)/rA:32nCCCCCCCOCCONNCSNCOCCCOOCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s17;s19;s20;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄BrN₃O₅S
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1175
Area:	766.903
Solvation:	-7.05511
Coulombic:	-71.8036

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	522.413
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.7
LogP (Chemaxon):	3.66

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value