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Chemical ID: 5330417
Chemical ID:
5330417
Name [?]:
4-butoxy-N-[(2-ethyltetrazol-5-yl)thiocarbamoyl]benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)NC(=S)Nc2nnn(n2)CC
InChi [?]:
InChI=1/C15H20N6O2S/c1-3-5-10-23-12-8-6-11(7-9-12)13(22)16-15(24)17-14-18-20-21(4-2)19-14/h6-9H,3-5,10H2,1-2H3,(H2,16,17,19,22,24)
InChi Info:
AuxInfo=1/1/N:1,24,2,23,3,8,10,7,11,4,9,6,12,18,15,14,17,19,22,20,21,13,5,16/E:(6,7)(8,9)/rA:24nCCCCOCCCCCCCONCSNCNNNNCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;d15;s15;s17;s18;d19;s20;d18s21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20N6O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.706 |
Area: | 583.808 |
Solvation: | -3.88915 |
Coulombic: | -47.2668 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 348.425 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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