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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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value