ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4639566

Chemical ID:

4639566

Name [?]:

5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

SMILES [?]:

Cc1ccc(c(c1)C)OCc2nnc(s2)N

InChi [?]:

InChI=1/C11H13N3OS/c1-7-3-4-9(8(2)5-7)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3,(H2,12,14)

InChi Info:

AuxInfo=1/1/N:1,8,3,4,7,10,2,6,5,11,14,16,12,13,9,15/rA:16nCCCCCCCCOCCNNCSN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;s11s14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃N₃OS
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.21396
Area:	427.465
Solvation:	-2.47267
Coulombic:	-29.5746

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	235.307
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.78
LogP (Chemaxon):	1.91

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