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Chemical ID: 6133314

c1ccc(cc1)CCN2C(C(=O)N(C2=S)c3ccccc3)CC(=O)Nc4ccc(cc4)Br

Chemical ID:

6133314

Name [?]:

N-(4-bromophenyl)-2-(5-oxo-3-phenethyl-1-phenyl-2-thioxo-imidazolidin-4-yl)-acetamide

SMILES [?]:

c1ccc(cc1)CCN2C(C(=O)N(C2=S)c3ccccc3)CC(=O)Nc4ccc(cc4)Br

InChi [?]:

InChI=1/C25H22BrN3O2S/c26-19-11-13-20(14-12-19)27-23(30)17-22-24(31)29(21-9-5-2-6-10-21)25(32)28(22)16-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,19,2,6,18,20,3,5,17,21,28,30,27,31,7,8,22,4,29,26,16,10,23,11,14,32,25,9,13,24,12,15/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:32cCCCCCCCCNCCONCSCCCCCCCCONCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s9s13;d14;s13;s16;d17;s18;d19;d16s20;s10;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂BrN₃O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	13.3296
Area:	693.912
Solvation:	-4.01818
Coulombic:	-46.5629

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	508.431
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.13
LogP (Chemaxon):	5.84

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value