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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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Experimental Annotations
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Descriptor Annotations
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