ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6127361

Chemical ID:

6127361

Name [?]:

3-amino-3-thioxo-N-(2,4,6-trichlorophenyl)-propanamide

SMILES [?]:

c1c(cc(c(c1Cl)NC(=O)CC(=S)N)Cl)Cl

InChi [?]:

InChI=1/C9H7Cl3N2OS/c10-4-1-5(11)9(6(12)2-4)14-8(15)3-7(13)16/h1-2H,3H2,(H2,13,16)(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,3,11,2,6,4,12,9,5,16,7,15,14,8,10,13/E:(1,2)(5,6)(11,12)/rA:16nCCCCCCClNCOCCSNClCl/rB:s1;d2;s3;d4;d1s5;s6;s5;s8;d9;s9;s11;d12;s12;s4;s2;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₇Cl₃N₂OS
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.54714
Area:	442.489
Solvation:	-2.51509
Coulombic:	-36.248

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	297.589
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	2.18
LogP (Chemaxon):	1.35

Name Annotations

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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