ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6316796

Cc1ccc(cc1OC)NC(=S)N(CCN2CCOCC2)Cc3ccc(c(c3)OC)OC

Chemical ID:

6316796

Name [?]:

1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxy-4-methyl-phenyl)-1-(2-morpholinoethyl)thiourea

SMILES [?]:

Cc1ccc(cc1OC)NC(=S)N(CCN2CCOCC2)Cc3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C24H33N3O4S/c1-18-5-7-20(16-22(18)29-3)25-24(32)27(10-9-26-11-13-31-14-12-26)17-19-6-8-21(28-2)23(15-19)30-4/h5-8,15-16H,9-14,17H2,1-4H3,(H,25,32)

InChi Info:

AuxInfo=1/1/N:1,32,9,30,3,24,4,25,15,14,17,21,18,20,28,6,22,2,23,5,26,7,27,11,10,16,13,31,8,29,19,12/E:(11,12)(13,14)/rA:32nCCCCCCCOCNCSNCCNCCOCCCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s5;s10;d11;s11;s13;s14;s15;s16;s17;s18;s19;s16s20;s13;s22;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₃N₃O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.5613
Area:	700.451
Solvation:	-7.94998
Coulombic:	-53.9803

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	459.603
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.12
LogP (Chemaxon):	3.45

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