Chemical ID: 6817664

Cc1cccc(c1C)NC(=S)N2CCCC2c3ccc(c(c3)OC)OC
Chemical ID:
6817664
Name [?]:
2-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-pyrrolidine-1-carbothioamide
SMILES [?]:
Cc1cccc(c1C)NC(=S)N2CCCC2c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C21H26N2O2S/c1-14-7-5-8-17(15(14)2)22-21(26)23-12-6-9-18(23)16-10-11-19(24-3)20(13-16)25-4/h5,7-8,10-11,13,18H,6,9,12H2,1-4H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,8,26,24,4,14,3,5,15,18,19,13,22,2,7,17,6,16,20,21,10,9,12,25,23,11/rA:26cCCCCCCCCNCSNCCCCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;s14;s12s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H26N2O2S
All Atoms:52
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:9.47144
Area:574.374
Solvation:-4.88791
Coulombic:-34.7301
Bond Count [?]
All:28
Single:21
Double:7
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:370.509
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.8
LogP (Chemaxon):4.28

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