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Chemical ID: 6312563

Cc1ccc(cc1NC(=S)N(Cc2ccc(cc2)OC)C3CCN(CC3)C)OC

Chemical ID:

6312563

Name [?]:

3-(5-methoxy-2-methyl-phenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methyl-4-piperidyl)-thiourea

SMILES [?]:

Cc1ccc(cc1NC(=S)N(Cc2ccc(cc2)OC)C3CCN(CC3)C)OC

InChi [?]:

InChI=1/C23H31N3O2S/c1-17-5-8-21(28-4)15-22(17)24-23(29)26(19-11-13-25(2)14-12-19)16-18-6-9-20(27-3)10-7-18/h5-10,15,19H,11-14,16H2,1-4H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,27,20,29,3,14,18,4,15,17,22,26,23,25,6,12,2,13,21,16,5,7,9,8,24,11,19,28,10/E:(6,7)(9,10)(11,12)(13,14)/rA:29nCCCCCCCNCSNCCCCCCCOCCCCNCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;s21;s22;s23;s24;s21s25;s24;s5;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₁N₃O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7988
Area:	612.86
Solvation:	-4.52269
Coulombic:	-39.6912

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	413.577
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.42
LogP (Chemaxon):	3.39

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value