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Chemical ID: 4089999
Chemical ID:
4089999
Name [?]:
2,3-diphenyl-1,2,4-thiadiazol-5-imine
SMILES [?]:
c1ccc(cc1)c2nc(=N)sn2c3ccccc3
InChi [?]:
InChI=1/C14H11N3S/c15-14-16-13(11-7-3-1-4-8-11)17(18-14)12-9-5-2-6-10-12/h1-10,15H
InChi Info:
AuxInfo=1/0/N:1,16,2,6,15,17,3,5,14,18,4,13,7,9,10,8,12,11/E:(3,4)(5,6)(7,8)(9,10)/rA:18nCCCCCCCNCNSNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;w9;s9;s7s11;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11N3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.03178 |
Area: | 420.231 |
Solvation: | -1.474 |
Coulombic: | -26.6879 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 253.323 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.33 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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