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Chemical ID: 6317438

Cc1ccc(cc1C)NC(=S)N(CCCN2CCOCC2)Cc3ccccc3Cl

Chemical ID:

6317438

Name [?]:

1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholinopropyl)thiourea

SMILES [?]:

Cc1ccc(cc1C)NC(=S)N(CCCN2CCOCC2)Cc3ccccc3Cl

InChi [?]:

InChI=1/C23H30ClN3OS/c1-18-8-9-21(16-19(18)2)25-23(29)27(17-20-6-3-4-7-22(20)24)11-5-10-26-12-14-28-15-13-26/h3-4,6-9,16H,5,10-15,17H2,1-2H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,8,25,26,14,24,27,3,4,15,13,17,21,18,20,6,22,2,7,23,5,28,10,29,9,16,12,19,11/E:(12,13)(14,15)/rA:29nCCCCCCCCNCSNCCCNCCOCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s12;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₀ClN₃OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6528
Area:	673.428
Solvation:	-3.18293
Coulombic:	-35.2711

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	432.023
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.27
LogP (Chemaxon):	5.25

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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