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Chemical ID: 4188946
Chemical ID:
4188946
Name [?]:
4-benzyl-N-(4-methoxyphenyl)-piperazine-1-carbothioamide
SMILES [?]:
COc1ccc(cc1)NC(=S)N2CCN(CC2)Cc3ccccc3
InChi [?]:
InChI=1/C19H23N3OS/c1-23-18-9-7-17(8-10-18)20-19(24)22-13-11-21(12-14-22)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,20,24,5,7,4,8,14,16,13,17,18,19,6,3,10,9,15,12,2,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCOCCCCCCNCSNCCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N3OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5574 |
Area: | 554.556 |
Solvation: | -3.30655 |
Coulombic: | -32.9731 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 341.472 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.52 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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