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Chemical ID: 6141278

Chemical ID:

6141278

Name [?]:

2-(1-methyl-3H-benzoimidazol-2-ylidene)-2-(7-thia-10-azabicyclo[4.4.0]deca-2,4,9,11-tetraen-9-yl)acetonitrile

SMILES [?]:

CN1c2ccccc2NC1=C(C#N)C3=Nc4ccccc4SC3

InChi [?]:

InChI=1/C18H14N4S/c1-22-16-8-4-2-6-13(16)21-18(22)12(10-19)15-11-23-17-9-5-3-7-14(17)20-15/h2-9,21H,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,6,18,5,19,7,17,4,20,12,23,11,8,16,14,3,21,10,13,15,9,2,22/rA:23nCNCCCCCCNCCCNCNCCCCCCSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;w10;s11;t12;s11;d14;s15;s16;d17;s18;d19;d16s20;s21;s14s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄N₄S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4443
Area:	502.655
Solvation:	-2.12206
Coulombic:	-28.3404

Bond Count [?]

All:	26
Single:	17
Double:	8
Rotors:	1
Chiral:	1
Rigid Segments:	2

Chemical Properties

Molecular Weight:	318.397
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.7
LogP (Chemaxon):	5.17

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value