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Chemical ID: 6311934

CCOc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3ccc(cc3OC)C

Chemical ID:

6311934

Name [?]:

1-[(4-ethoxyphenyl)methyl]-3-(2-methoxy-4-methyl-phenyl)-1-(3-morpholinopropyl)thiourea

SMILES [?]:

CCOc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3ccc(cc3OC)C

InChi [?]:

InChI=1/C25H35N3O3S/c1-4-31-22-9-7-21(8-10-22)19-28(13-5-12-27-14-16-30-17-15-27)25(32)26-23-11-6-20(2)18-24(23)29-3/h6-11,18H,4-5,12-17,19H2,1-3H3,(H,26,32)

InChi Info:

AuxInfo=1/1/N:1,32,31,2,13,26,6,8,5,9,25,14,12,16,20,17,19,28,10,27,7,4,24,29,21,23,15,11,30,18,3,22/E:(7,8)(9,10)(14,15)(16,17)/rA:32nCCOCCCCCCCNCCCNCCOCCCSNCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s11;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₅N₃O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1622
Area:	721.892
Solvation:	-5.88508
Coulombic:	-48.5025

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	457.63
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.46
LogP (Chemaxon):	4.1

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