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Chemical ID: 6803164

COc1cccc(c1)NC(=S)N(Cc2ccc(cc2)C(=O)[O-])Cc3ccc(cc3)Br

Chemical ID:

6803164

Name [?]:

4-[[(4-bromophenyl)methyl-[(3-methoxyphenyl)thiocarbamoyl]amino]methyl]benzoate

SMILES [?]:

COc1cccc(c1)NC(=S)N(Cc2ccc(cc2)C(=O)[O-])Cc3ccc(cc3)Br

InChi [?]:

InChI=1/C23H21BrN2O3S/c1-29-21-4-2-3-20(13-21)25-23(30)26(15-17-7-11-19(24)12-8-17)14-16-5-9-18(10-6-16)22(27)28/h2-13H,14-15H2,1H3,(H,25,30)(H,27,28)/p-1

InChi Info:

AuxInfo=1/1/N:1,5,6,4,15,19,25,29,16,18,26,28,8,13,23,14,24,17,27,7,3,20,10,30,9,12,21,22,2,11/E:(5,6)(7,8)(9,10)(11,12)(27,28)/rA:30nCOCCCCCCNCSNCCCCCCCCOO-CCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s12;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀BrN₂O₃S-
All Atoms:	50
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	-29.1166
Area:	659.762
Solvation:	-45.6107
Coulombic:	-29.4679

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	484.387
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.52
LogP (Chemaxon):	5.94

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