ChemDB: Chemical Search
Download
Chemical ID: 7969782
Chemical ID:
7969782
Name [?]:
3-bromo-5-methoxy-4-pentoxy-benzenecarbothioamide
SMILES [?]:
CCCCCOc1c(cc(cc1Br)C(=S)N)OC
InChi [?]:
InChI=1/C13H18BrNO2S/c1-3-4-5-6-17-12-10(14)7-9(13(15)18)8-11(12)16-2/h7-8H,3-6H2,1-2H3,(H2,15,18)
InChi Info:
AuxInfo=1/1/N:1,18,2,3,4,5,11,9,10,12,8,7,14,13,16,17,6,15/rA:18nCCCCCOCCCCCCBrCSNOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s10;d14;s14;s8;s17;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;-1.4333,-.5336,.0129;-1.4126,-2.0635,.0045;-2.8479,-2.5931,.0153;-2.8286,-4.0219,.0075;-4.1235,-4.4322,.0176;-4.7766,-4.6432,1.2309;-6.0931,-5.0609,1.2435;-6.7684,-5.2707,.0373;-6.1083,-5.0569,-1.1755;-4.7953,-4.6349,-1.1806;-3.9036,-4.3456,-2.8228;-8.1734,-5.7169,.0451;-9.2391,-5.1677,1.2672;-8.6189,-6.5571,-.9098;-4.1172,-4.4383,2.4026;-5.0398,-4.7342,3.453;
Chemical Details
Atom Count
Formula: | C13H18BrNO2S |
All Atoms: | 36 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.02733 |
Area: | 495.384 |
Solvation: | -3.35726 |
Coulombic: | -33.3812 |
Bond Count [?]
All: | 36 |
Single: | 32 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 332.258 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.76 |
LogP (Chemaxon): | 3.32 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|