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Chemical ID: 4417532
Chemical ID:
4417532
Name [?]:
(4-butoxy-3-methoxy-phenyl)-(4-methylpiperazin-1-yl)-methanethione
SMILES [?]:
CCCCOc1ccc(cc1OC)C(=S)N2CCN(CC2)C
InChi [?]:
InChI=1/C17H26N2O2S/c1-4-5-12-21-15-7-6-14(13-16(15)20-3)17(22)19-10-8-18(2)9-11-19/h6-7,13H,4-5,8-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,13,2,3,8,7,18,20,17,21,4,10,9,6,11,14,19,16,12,5,15/E:(8,9)(10,11)/rA:22nCCCCOCCCCCCOCCSNCCNCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;d14;s14;s16;s17;s18;s19;s16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H26N2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.07584 |
Area: | 546.272 |
Solvation: | -4.58096 |
Coulombic: | -27.4573 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 322.467 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.06 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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