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Chemical ID: 6174916

COc1ccc(cc1)CN(Cc2ccncc2)C(=S)Nc3ccc(cc3)Cl

Chemical ID:

6174916

Name [?]:

3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(4-pyridylmethyl)thiourea

SMILES [?]:

COc1ccc(cc1)CN(Cc2ccncc2)C(=S)Nc3ccc(cc3)Cl

InChi [?]:

InChI=1/C21H20ClN3OS/c1-26-20-8-2-16(3-9-20)14-25(15-17-10-12-23-13-11-17)21(27)24-19-6-4-18(22)5-7-19/h2-13H,14-15H2,1H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,5,7,23,25,22,26,4,8,13,17,14,16,9,11,6,12,24,21,3,18,27,15,20,10,2,19/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:27nCOCCCCCCCNCCCCNCCCSNCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s10;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀ClN₃OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4599
Area:	611.615
Solvation:	-3.83046
Coulombic:	-33.1949

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	397.922
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.96
LogP (Chemaxon):	4.83

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