Chemical ID: 7969782

CCCCCOc1c(cc(cc1Br)C(=S)N)OC
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

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Experimental Annotations

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Descriptor Annotations

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