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Chemical ID: 6316450

COc1ccc(c(c1)OC)CN(CCCN2CCOCC2)C(=S)Nc3cc(ccc3Cl)Cl

Chemical ID:

6316450

Name [?]:

3-(2,5-dichlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholinopropyl)thiourea

SMILES [?]:

COc1ccc(c(c1)OC)CN(CCCN2CCOCC2)C(=S)Nc3cc(ccc3Cl)Cl

InChi [?]:

InChI=1/C23H29Cl2N3O3S/c1-29-19-6-4-17(22(15-19)30-2)16-28(9-3-8-27-10-12-31-13-11-27)23(32)26-21-14-18(24)5-7-20(21)25/h4-7,14-15H,3,8-13,16H2,1-2H3,(H,26,32)

InChi Info:

AuxInfo=1/1/N:1,10,14,5,28,4,29,15,13,17,21,18,20,26,8,11,6,27,3,30,25,7,22,32,31,24,16,12,2,9,19,23/E:(10,11)(12,13)/rA:32nCOCCCCCCOCCNCCCNCCOCCCSNCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s12;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₉Cl₂N₃O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.32
Area:	693.326
Solvation:	-5.01319
Coulombic:	-48.7845

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	498.466
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.85
LogP (Chemaxon):	3.67

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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