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Chemical ID: 6850548

Chemical ID:

6850548

Name [?]:

1-(4-chlorophenyl)-4-(o-tolyl)imidazole-2-thiol

SMILES [?]:

Cc1ccccc1c2cn(c(n2)S)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C16H13ClN2S/c1-11-4-2-3-5-14(11)15-10-19(16(20)18-15)13-8-6-12(17)7-9-13/h2-10H,1H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,4,5,3,6,16,18,15,19,9,2,17,14,7,8,11,20,12,10,13/E:(6,7)(8,9)/rA:20nCCCCCCCCCNCNSCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s10;s8d11;s11;s10;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃ClN₂S
All Atoms:	33
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4841
Area:	488.737
Solvation:	-1.73433
Coulombic:	-16.2809

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	300.807
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	5.54
LogP (Chemaxon):	5.47

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