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Chemical ID: 7494025

c1ccc(cc1)CCOC(=O)CCC(=O)NC(=S)NNC(=O)COc2ccc(cc2)Br

Chemical ID:

7494025

Name [?]:

phenethyl 4-[[2-(4-bromophenoxy)acetyl]aminothiocarbamoylamino]-4-oxo-butanoate

SMILES [?]:

c1ccc(cc1)CCOC(=O)CCC(=O)NC(=S)NNC(=O)COc2ccc(cc2)Br

InChi [?]:

InChI=1/C21H22BrN3O5S/c22-16-6-8-17(9-7-16)30-14-19(27)24-25-21(31)23-18(26)10-11-20(28)29-13-12-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,24,27)(H2,23,25,26,31)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,27,29,26,30,13,12,7,8,23,4,28,25,14,21,10,17,31,16,20,19,15,22,11,9,24,18/E:(2,3)(4,5)(6,7)(8,9)/rA:31nCCCCCCCCOCOCCCONCSNNCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s17;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂BrN₃O₅S
All Atoms:	53
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5876
Area:	747.659
Solvation:	-7.10385
Coulombic:	-71.8363

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	508.387
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.47
LogP (Chemaxon):	3.19

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

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

Chemical Mix	Source	External ID	Descriptor	Value