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Chemical ID: 6317296

Cc1c(cccc1Cl)NC(=S)N(CCN2CCOCC2)Cc3ccc(c(c3)OC)OC

Chemical ID:

6317296

Name [?]:

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

SMILES [?]:

Cc1c(cccc1Cl)NC(=S)N(CCN2CCOCC2)Cc3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C23H30ClN3O3S/c1-17-19(24)5-4-6-20(17)25-23(31)27(10-9-26-11-13-30-14-12-26)16-18-7-8-21(28-2)22(15-18)29-3/h4-8,15H,9-14,16H2,1-3H3,(H,25,31)

InChi Info:

AuxInfo=1/1/N:1,31,29,5,6,4,23,24,14,13,16,20,17,19,27,21,2,22,7,3,25,26,10,8,9,15,12,30,28,18,11/E:(11,12)(13,14)/rA:31nCCCCCCCClNCSNCCNCCOCCCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s15s19;s12;s21;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₀ClN₃O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6391
Area:	690.376
Solvation:	-6.62027
Coulombic:	-47.9521

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	464.021
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.83
LogP (Chemaxon):	3.57

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