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Chemical ID: 4405056

Chemical ID:

4405056

Name [?]:

1-(3,5-dimethoxyphenyl)-3-(3-pyridylmethyl)thiourea

SMILES [?]:

COc1cc(cc(c1)OC)NC(=S)NCc2cccnc2

InChi [?]:

InChI=1/C15H17N3O2S/c1-19-13-6-12(7-14(8-13)20-2)18-15(21)17-10-11-4-3-5-16-9-11/h3-9H,10H2,1-2H3,(H2,17,18,21)

InChi Info:

AuxInfo=1/1/N:1,10,18,17,19,4,6,8,21,15,16,5,3,7,12,20,14,11,2,9,13/E:(1,2)(6,7)(13,14)(19,20)/rA:21nCOCCCCCCOCNCSNCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇N₃O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.19091
Area:	507.134
Solvation:	-4.48743
Coulombic:	-42.5677

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	303.38
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.98
LogP (Chemaxon):	2.04

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