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Chemical ID: 7454028
Chemical ID:
7454028
Name [?]:
N'-cyclohexyl-N-(5-methyl-3H-1,3,4-thiadiazol-2-ylidene)-butanediamide
SMILES [?]:
Cc1n[nH]c(=NC(=O)CCC(=O)NC2CCCCC2)s1
InChi [?]:
InChI=1/C13H20N4O2S/c1-9-16-17-13(20-9)15-12(19)8-7-11(18)14-10-5-3-2-4-6-10/h10H,2-8H2,1H3,(H,14,18)(H,15,17,19)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,19,10,9,2,14,11,7,5,13,6,3,4,12,8,20/E:(3,4)(5,6)/rA:20nCCNNCNCOCCCONCCCCCCS/rB:s1;d2;s3;s4;w5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s17;s14s18;s2s5;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20N4O2S |
All Atoms: | 40 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.291 |
Area: | 510.217 |
Solvation: | -2.46441 |
Coulombic: | -45.4189 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 296.39 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.62 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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