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Chemical ID: 6175696

CCOc1ccc(cc1)NC(=S)N(Cc2ccncc2)Cc3cccnc3

Chemical ID:

6175696

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)NC(=S)N(Cc2ccncc2)Cc3cccnc3

InChi [?]:

InChI=1/C21H22N4OS/c1-2-26-20-7-5-19(6-8-20)24-21(27)25(15-17-9-12-22-13-10-17)16-18-4-3-11-23-14-18/h3-14H,2,15-16H2,1H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,2,24,23,6,8,5,9,16,20,25,17,19,27,14,21,15,22,7,4,11,18,26,10,13,3,12/E:(5,6)(7,8)(9,10)(12,13)/rA:27nCCOCCCCCCNCSNCCCCNCCCCCCCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6045
Area:	598.548
Solvation:	-4.35918
Coulombic:	-36.1237

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	378.492
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.51
LogP (Chemaxon):	3.35

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