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Chemical ID: 6500944
Chemical ID:
6500944
Name [?]:
N'-(p-tolyl)-1,2,4-dithiazolidine-3,5-diimine
SMILES [?]:
Cc1ccc(cc1)N=c2[nH]c(=N)ss2
InChi [?]:
InChI=1/C9H9N3S2/c1-6-2-4-7(5-3-6)11-9-12-8(10)13-14-9/h2-5H,1H3,(H2,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,2,5,11,9,12,8,10,13,14/E:(2,3)(4,5)/rA:14nCCCCCCCNCNCNSS/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;w11;s11;s9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9N3S2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.6561 |
Area: | 394.399 |
Solvation: | -1.20388 |
Coulombic: | -30.9235 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 2 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 223.32 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.7 |
LogP (Chemaxon): | 3.68 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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