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Chemical ID: 6829522

Cc1ccc(cc1)CN(Cc2ccc[nH+]c2)C(=S)Nc3ccc(cc3)OC

Chemical ID:

6829522

Name [?]:

3-(4-methoxyphenyl)-1-(p-tolylmethyl)-1-(1H-pyridin-5-ylmethyl)thiourea

SMILES [?]:

Cc1ccc(cc1)CN(Cc2ccc[nH+]c2)C(=S)Nc3ccc(cc3)OC

InChi [?]:

InChI=1/C22H23N3OS/c1-17-5-7-18(8-6-17)15-25(16-19-4-3-13-23-14-19)22(27)24-20-9-11-21(26-2)12-10-20/h3-14H,15-16H2,1-2H3,(H,24,27)/p+1

InChi Info:

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

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₃OS+
All Atoms:	51
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	-21.3433
Area:	595.576
Solvation:	-36.2327
Coulombic:	-19.058

Bond Count [?]

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

Chemical Properties

Molecular Weight:	378.512
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.77
LogP (Chemaxon):	4.78

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