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Chemical ID: 6317571

CCOc1ccccc1CN(CCCN2CCOCC2)C(=S)Nc3cc(cc(c3)OC)OC

Chemical ID:

6317571

Name [?]:

3-(3,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholinopropyl)thiourea

SMILES [?]:

CCOc1ccccc1CN(CCCN2CCOCC2)C(=S)Nc3cc(cc(c3)OC)OC

InChi [?]:

InChI=1/C25H35N3O4S/c1-4-32-24-9-6-5-8-20(24)19-28(11-7-10-27-12-14-31-15-13-27)25(33)26-21-16-22(29-2)18-23(17-21)30-3/h5-6,8-9,16-18H,4,7,10-15,19H2,1-3H3,(H,26,33)

InChi Info:

AuxInfo=1/1/N:1,31,33,2,7,6,13,8,5,14,12,16,20,17,19,29,25,27,10,9,24,28,26,4,21,23,15,11,30,32,18,3,22/E:(2,3)(12,13)(14,15)(16,17)(22,23)(29,30)/rA:33nCCOCCCCCCCNCCCNCCOCCCSNCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s11;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s30;s26;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₅N₃O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8333
Area:	693.298
Solvation:	-6.49915
Coulombic:	-54.521

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	473.629
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.94
LogP (Chemaxon):	3.38

Name Annotations

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

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