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Chemical ID: 6290134

Cc1ccc(c(c1)OC)NC(=S)N(Cc2cccnc2)Cc3c(cccc3Cl)Cl

Chemical ID:

6290134

Name [?]:

1-[(2,6-dichlorophenyl)methyl]-3-(2-methoxy-4-methyl-phenyl)-1-(3-pyridylmethyl)thiourea

SMILES [?]:

Cc1ccc(c(c1)OC)NC(=S)N(Cc2cccnc2)Cc3c(cccc3Cl)Cl

InChi [?]:

InChI=1/C22H21Cl2N3OS/c1-15-8-9-20(21(11-15)28-2)26-22(29)27(13-16-5-4-10-25-12-16)14-17-18(23)6-3-7-19(17)24/h3-12H,13-14H2,1-2H3,(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,9,25,17,16,24,26,3,4,18,7,20,14,21,2,15,22,23,27,5,6,11,29,28,19,10,13,8,12/E:(6,7)(18,19)(23,24)/rA:29nCCCCCCCOCNCSNCCCCCNCCCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁Cl₂N₃OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6212
Area:	591.773
Solvation:	-3.17314
Coulombic:	-34.6618

Bond Count [?]

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

Chemical Properties

Molecular Weight:	446.393
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.02
LogP (Chemaxon):	5.82

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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