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Chemical ID: 6313373

Cc1ccc(cc1)CN(Cc2ccncc2)C(=S)Nc3ccc(cc3OC)Cl

Chemical ID:

6313373

Name [?]:

3-(4-chloro-2-methoxy-phenyl)-1-(p-tolylmethyl)-1-(4-pyridylmethyl)thiourea

SMILES [?]:

Cc1ccc(cc1)CN(Cc2ccncc2)C(=S)Nc3ccc(cc3OC)Cl

InChi [?]:

InChI=1/C22H22ClN3OS/c1-16-3-5-17(6-4-16)14-26(15-18-9-11-24-12-10-18)22(28)25-20-8-7-19(23)13-21(20)27-2/h3-13H,14-15H2,1-2H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,27,3,7,4,6,22,21,12,16,13,15,24,8,10,2,5,11,23,20,25,17,28,14,19,9,26,18/E:(3,4)(5,6)(9,10)(11,12)/rA:28nCCCCCCCCNCCCCNCCCSNCCCCCCOCCl/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;s25;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClN₃OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0036
Area:	630.191
Solvation:	-3.75116
Coulombic:	-33.4788

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	411.948
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.4
LogP (Chemaxon):	5.3

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