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Chemical ID: 6817664
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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