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Chemical ID: 6128132

COc1ccc(cc1)CN(Cc2ccc(cc2Cl)Cl)C(=S)Nc3ccc(cc3)Cl

Chemical ID:

6128132

Name [?]:

3-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea

SMILES [?]:

COc1ccc(cc1)CN(Cc2ccc(cc2Cl)Cl)C(=S)Nc3ccc(cc3)Cl

InChi [?]:

InChI=1/C22H19Cl3N2OS/c1-28-20-10-2-15(3-11-20)13-27(14-16-4-5-18(24)12-21(16)25)22(29)26-19-8-6-17(23)7-9-19/h2-12H,13-14H2,1H3,(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,5,7,13,14,25,27,24,28,4,8,16,9,11,6,12,26,15,23,3,17,20,29,19,18,22,10,2,21/E:(2,3)(6,7)(8,9)(10,11)/rA:29nCOCCCCCCCNCCCCCCCClClCSNCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s15;s10;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉Cl₃N₂OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3019
Area:	643.873
Solvation:	-2.79495
Coulombic:	-31.0459

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	465.823
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.45
LogP (Chemaxon):	7.18

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