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Chemical ID: 6175543

Chemical ID:

6175543

Name [?]:

3-(4-methoxyphenyl)-1-(3-pyridylmethyl)-1-(4-pyridylmethyl)thiourea

SMILES [?]:

COc1ccc(cc1)NC(=S)N(Cc2ccncc2)Cc3cccnc3

InChi [?]:

InChI=1/C20H20N4OS/c1-25-19-6-4-18(5-7-19)23-20(26)24(14-16-8-11-21-12-9-16)15-17-3-2-10-22-13-17/h2-13H,14-15H2,1H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,23,22,5,7,4,8,15,19,24,16,18,26,13,20,14,21,6,3,10,17,25,9,12,2,11/E:(4,5)(6,7)(8,9)(11,12)/rA:26nCOCCCCCCNCSNCCCCNCCCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀N₄OS
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	9.93322
Area:	574.665
Solvation:	-4.43342
Coulombic:	-35.8574

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	364.465
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.08
LogP (Chemaxon):	3.0

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

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Chemical Mix	Source	External ID	Descriptor	Value