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Chemical ID: 4807318

Chemical ID:

4807318

Name [?]:

4,8-dimethyl-7-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-2-thiol

SMILES [?]:

Cc1cc(n2c(n1)c(c(n2)C)c3ccccc3)S

InChi [?]:

InChI=1/C14H13N3S/c1-9-8-12(18)17-14(15-9)13(10(2)16-17)11-6-4-3-5-7-11/h3-8,18H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,11,15,14,16,13,17,3,2,9,12,4,8,6,7,10,5,18/E:(4,5)(6,7)/rA:18nCCCCNCNCCNCCCCCCCS/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s9;s8;s12;d13;s14;d15;d12s16;s4;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃N₃S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.87991
Area:	436.578
Solvation:	-2.03453
Coulombic:	-13.1555

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	255.339
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	2.85
LogP (Chemaxon):	2.97

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