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Chemical ID: 7180277
Chemical ID:
7180277
Name [?]:
N-(2-isopropylphenyl)-N'-(5-isopropyl-3H-1,3,4-thiadiazol-2-ylidene)-butanediamide
SMILES [?]:
CC(C)c1ccccc1NC(=O)CCC(=O)N=c2[nH]nc(s2)C(C)C
InChi [?]:
InChI=1/C18H24N4O2S/c1-11(2)13-7-5-6-8-14(13)19-15(23)9-10-16(24)20-18-22-21-17(25-18)12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,19,23)(H,20,22,24)
InChi Info:
AuxInfo=1/1/N:1,3,24,25,6,7,5,8,13,14,2,23,4,9,11,15,21,18,10,17,20,19,12,16,22/E:(1,2)(3,4)/rA:25nCCCCCCCCCNCOCCCONCNNCSCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;d15;s15;w17;s18;s19;d20;s18s21;s21;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24N4O2S |
All Atoms: | 49 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0389 |
Area: | 601.679 |
Solvation: | -3.00307 |
Coulombic: | -46.2092 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 360.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.09 |
LogP (Chemaxon): | 3.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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