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Chemical ID: 6317126

COc1cccc(c1)NC(=S)N(CCCN2CCOCC2)Cc3ccc(cc3)Cl

Chemical ID:

6317126

Name [?]:

1-[(4-chlorophenyl)methyl]-3-(3-methoxyphenyl)-1-(3-morpholinopropyl)thiourea

SMILES [?]:

COc1cccc(c1)NC(=S)N(CCCN2CCOCC2)Cc3ccc(cc3)Cl

InChi [?]:

InChI=1/C22H28ClN3O2S/c1-27-21-5-2-4-20(16-21)24-22(29)26(17-18-6-8-19(23)9-7-18)11-3-10-25-12-14-28-15-13-25/h2,4-9,16H,3,10-15,17H2,1H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,5,14,6,4,24,28,25,27,15,13,17,21,18,20,8,22,23,26,7,3,10,29,9,16,12,2,19,11/E:(6,7)(8,9)(12,13)(14,15)/rA:29nCOCCCCCCNCSNCCCNCCOCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s12;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₈ClN₃O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1388
Area:	677.135
Solvation:	-4.78954
Coulombic:	-41.454

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	433.995
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.31
LogP (Chemaxon):	4.06

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