ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4208534

Chemical ID:

4208534

Name [?]:

1-(3-methoxyphenyl)-3-(3-pyridylmethyl)thiourea

SMILES [?]:

COc1cccc(c1)NC(=S)NCc2cccnc2

InChi [?]:

InChI=1/C14H15N3OS/c1-18-13-6-2-5-12(8-13)17-14(19)16-10-11-4-3-7-15-9-11/h2-9H,10H2,1H3,(H2,16,17,19)

InChi Info:

AuxInfo=1/1/N:1,5,16,15,6,4,17,8,19,13,14,7,3,10,18,12,9,2,11/rA:19nCOCCCCCCNCSNCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅N₃OS
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.63579
Area:	473.831
Solvation:	-3.20998
Coulombic:	-36.5386

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	273.355
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.06
LogP (Chemaxon):	2.29

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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