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Chemical ID: 6995996

Chemical ID:

6995996

Name [?]:

3-allyl-N-(m-tolyl)-4-phenyl-thiazol-2-amine

SMILES [?]:

Cc1cccc(c1)Nc2[n+](c(cs2)c3ccccc3)CC=C

InChi [?]:

InChI=1/C19H18N2S/c1-3-12-21-18(16-9-5-4-6-10-16)14-22-19(21)20-17-11-7-8-15(2)13-17/h3-11,13-14H,1,12H2,2H3/p+1

InChi Info:

AuxInfo=1/5/N:22,1,21,17,16,18,4,3,15,19,5,20,7,12,2,14,6,11,9,8,10,13/E:(5,6)(9,10)/rA:22nCCCCCCCNCN+CCSCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s10;s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉N₂S+
All Atoms:	41
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	-12.5195
Area:	497.906
Solvation:	-24.9671
Coulombic:	-0.593507

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	307.434
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	5.84
LogP (Chemaxon):	1.34

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