ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6317189

Cc1ccc(cc1OC)NC(=S)N(CCCN2CCOCC2)Cc3ccc(cc3)Cl

Chemical ID:

6317189

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1OC)NC(=S)N(CCCN2CCOCC2)Cc3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H30ClN3O2S/c1-18-4-9-21(16-22(18)28-2)25-23(30)27(17-19-5-7-20(24)8-6-19)11-3-10-26-12-14-29-15-13-26/h4-9,16H,3,10-15,17H2,1-2H3,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,9,15,3,25,29,26,28,4,16,14,18,22,19,21,6,23,2,24,27,5,7,11,30,10,17,13,8,20,12/E:(5,6)(7,8)(12,13)(14,15)/rA:30nCCCCCCCOCNCSNCCCNCCOCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s5;s10;d11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s17s21;s13;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₀ClN₃O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6833
Area:	693.597
Solvation:	-4.65668
Coulombic:	-41.4018

Bond Count [?]

All:	32
Single:	25
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	448.022
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.54
LogP (Chemaxon):	4.53

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