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Chemical ID: 6312259

Cc1ccc(cc1)CN(Cc2ccncc2)C(=S)Nc3ccc(cc3)Cl

Chemical ID:

6312259

Name [?]:

3-(4-chlorophenyl)-1-(p-tolylmethyl)-1-(4-pyridylmethyl)thiourea

SMILES [?]:

Cc1ccc(cc1)CN(Cc2ccncc2)C(=S)Nc3ccc(cc3)Cl

InChi [?]:

InChI=1/C21H20ClN3S/c1-16-2-4-17(5-3-16)14-25(15-18-10-12-23-13-11-18)21(26)24-20-8-6-19(22)7-9-20/h2-13H,14-15H2,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,22,24,21,25,12,16,13,15,8,10,2,5,11,23,20,17,26,14,19,9,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:26nCCCCCCCCNCCCCNCCCSNCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀ClN₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3211
Area:	593.562
Solvation:	-2.51793
Coulombic:	-26.6876

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	381.922
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.48
LogP (Chemaxon):	5.55

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