ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4640762

Chemical ID:

4640762

Name [?]:

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

SMILES [?]:

Cc1cc(cc(c1)OCc2nnc(s2)N)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,16,3,7,5,9,2,4,6,10,13,15,11,12,8,14/E:(1,2)(4,5)(7,8)/rA:16nCCCCCCCOCCNNCSNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s13;s4;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.17944
Area:	428.364
Solvation:	-2.52966
Coulombic:	-29.4973

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:	2.99
LogP (Chemaxon):	1.91

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