ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6311963

CC(C)(C)c1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3ccc(cc3Cl)OC

Chemical ID:

6311963

Name [?]:

3-(2-chloro-4-methoxy-phenyl)-1-(3-morpholinopropyl)-1-[(4-tert-butylphenyl)methyl]thiourea

SMILES [?]:

CC(C)(C)c1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3ccc(cc3Cl)OC

InChi [?]:

InChI=1/C26H36ClN3O2S/c1-26(2,3)21-8-6-20(7-9-21)19-30(13-5-12-29-14-16-32-17-15-29)25(33)28-24-11-10-22(31-4)18-23(24)27/h6-11,18H,5,12-17,19H2,1-4H3,(H,28,33)

InChi Info:

AuxInfo=1/1/N:1,3,4,33,14,7,9,6,10,27,26,15,13,17,21,18,20,29,11,8,5,28,30,25,22,2,31,24,16,12,32,19,23/E:(1,2,3)(6,7)(8,9)(14,15)(16,17)/rA:33nCCCCCCCCCCCNCCCNCCOCCCSNCCCCCCClOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s12;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s28;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₆ClN₃O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1106
Area:	748.515
Solvation:	-4.6023
Coulombic:	-42.3186

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	490.102
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.13
LogP (Chemaxon):	5.04

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