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Chemical ID: 7004559

Chemical ID:

7004559

Name [?]:

2-phenyl-3-(p-tolyl)-1-thia-4-aza-2-azoniacyclopenta-2,4-dien-5-amine

SMILES [?]:

Cc1ccc(cc1)c2nc(s[n+]2c3ccccc3)N

InChi [?]:

InChI=1/C15H13N3S/c1-11-7-9-12(10-8-11)14-17-15(16)19-18(14)13-5-3-2-4-6-13/h2-10,16H,1H3/p+1

InChi Info:

AuxInfo=1/5/N:1,16,15,17,14,18,3,7,4,6,2,5,13,8,10,19,9,12,11/E:(3,4)(5,6)(7,8)(9,10)/rA:19nCCCCCCCCNCSN+CCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s12;s13;d14;s15;d16;d13s17;s10;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄N₃S+
All Atoms:	33
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-13.1035
Area:	441.246
Solvation:	-24.1347
Coulombic:	-10.5874

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	268.358
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	4.02
LogP (Chemaxon):	1.33

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value