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Chemical ID: 3961373

Chemical ID:

3961373

Name [?]:

N-butyl-N-[5-(o-tolyl)-1,3,4-thiadiazol-2-yl]-propanamide

SMILES [?]:

CCCCN(c1nnc(s1)c2ccccc2C)C(=O)CC

InChi [?]:

InChI=1/C16H21N3OS/c1-4-6-11-19(14(20)5-2)16-18-17-15(21-16)13-10-8-7-9-12(13)3/h7-10H,4-6,11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,17,2,20,3,14,13,15,12,4,16,11,18,9,6,8,7,5,19,10/rA:21nCCCCNCNNCSCCCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s16;s5;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₁N₃OS
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9623
Area:	516.366
Solvation:	-1.94685
Coulombic:	-23.2747

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	303.424
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.64
LogP (Chemaxon):	3.66

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