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Chemical ID: 3961307
Chemical ID:
3961307
Name [?]:
N,3-dimethyl-N-[5-(o-tolyl)-1,3,4-thiadiazol-2-yl]-butanamide
SMILES [?]:
Cc1ccccc1c2nnc(s2)N(C)C(=O)CC(C)C
InChi [?]:
InChI=1/C15H19N3OS/c1-10(2)9-13(19)18(4)15-17-16-14(20-15)12-8-6-5-7-11(12)3/h5-8,10H,9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:19,20,1,14,4,5,3,6,17,18,2,7,15,8,11,9,10,13,16,12/E:(1,2)/rA:20nCCCCCCCCNNCSNCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;d10;s8s11;s11;s13;s13;d15;s15;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19N3OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.52835 |
Area: | 487.631 |
Solvation: | -2.66242 |
Coulombic: | -22.0951 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 289.397 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.37 |
LogP (Chemaxon): | 3.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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