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Chemical ID: 5827539

Chemical ID:

5827539

Name [?]:

N-[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]butanamide

SMILES [?]:

CCCC(=O)Nc1nnc(s1)c2cccc(c2)C

InChi [?]:

InChI=1/C13H15N3OS/c1-3-5-11(17)14-13-16-15-12(18-13)10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3,(H,14,16,17)

InChi Info:

AuxInfo=1/1/N:1,18,2,14,3,15,13,17,16,12,4,10,7,6,9,8,5,11/rA:18nCCCCONCNNCSCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;s7s10;s10;s12;d13;s14;d15;d12s16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₃OS
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.02153
Area:	468.449
Solvation:	-2.68969
Coulombic:	-25.6215

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	261.344
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.72
LogP (Chemaxon):	3.08

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value