ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6316244

CCOc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3ccc(c(c3)OC)Cl

Chemical ID:

6316244

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3ccc(c(c3)OC)Cl

InChi [?]:

InChI=1/C24H32ClN3O3S/c1-3-31-21-8-5-19(6-9-21)18-28(12-4-11-27-13-15-30-16-14-27)24(32)26-20-7-10-22(25)23(17-20)29-2/h5-10,17H,3-4,11-16,18H2,1-2H3,(H,26,32)

InChi Info:

AuxInfo=1/1/N:1,31,2,13,6,8,25,5,9,26,14,12,16,20,17,19,29,10,7,24,4,27,28,21,32,23,15,11,30,18,3,22/E:(5,6)(8,9)(13,14)(15,16)/rA:32nCCOCCCCCCCNCCCNCCOCCCSNCCCCCCOCCl/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;s28;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₂ClN₃O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.23
Area:	731.742
Solvation:	-6.06353
Coulombic:	-48.1308

Bond Count [?]

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

Chemical Properties

Molecular Weight:	478.048
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.65
LogP (Chemaxon):	4.15

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