Chemical ID: 5435594

Cc1ccc(c(c1)C(=O)CSc2nn(c(=S)s2)c3ccccc3)C
Chemical ID:
5435594
Name [?]:
1-(2,5-dimethylphenyl)-2-[(4-phenyl-5-thioxo-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILES [?]:
Cc1ccc(c(c1)C(=O)CSc2nn(c(=S)s2)c3ccccc3)C
InChi [?]:
InChI=1/C18H16N2OS3/c1-12-8-9-13(2)15(10-12)16(21)11-23-17-19-20(18(22)24-17)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,21,20,22,19,23,3,4,7,10,2,5,18,6,8,12,15,13,14,9,16,11,17/E:(4,5)(6,7)/rA:24nCCCCCCCCOCSCNNCSSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;s14;d15;s12s15;s14;s18;d19;s20;d21;d18s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16N2OS3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:11.8694
Area:577.008
Solvation:-2.55585
Coulombic:-17.764
Bond Count [?]
All:26
Single:17
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:372.531
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.73
LogP (Chemaxon):5.82

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Descriptor Annotations

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